Ecosyste.ms: Packages

An open API service providing package, version and dependency metadata of many open source software ecosystems and registries.

pypi.org "computational-chemistry" keyword

dqc 0.1.0
Differentiable Quantum Chemistry
1 version - Latest release: about 3 years ago - 1 dependent package - 18 downloads last month - 98 stars on GitHub - 2 maintainers
conphar 0.1.1
PyPharmer
2 versions - Latest release: 9 months ago - 18 downloads last month - 5 stars on GitHub - 1 maintainer
supercell-step 2023.11.5
A SEAMM plug-in for building supercells of periodic systems.
7 versions - Latest release: 7 months ago - 1 dependent repositories - 120 downloads last month - 0 stars on GitHub - 1 maintainer
moleview 1.1
MoleView: view your molecule anywhere and anytime.
2 versions - Latest release: almost 3 years ago - 1 dependent repositories - 34 downloads last month - 24 stars on GitHub - 1 maintainer
sumo2 2.3.9
Heavy weight plotting tools for ab initio solid-state calculations
3 versions - Latest release: 2 months ago - 39 downloads last month - 176 stars on GitHub - 1 maintainer
molsystem 2024.5.8
molsystem
56 versions - Latest release: about 1 month ago - 7 dependent packages - 2 dependent repositories - 816 downloads last month - 3 stars on GitHub - 2 maintainers
Top 9.5% on pypi.org
westpa 0.0.3
WESTPA is a package for constructing and running stochastic simulations using the "weighted ensem...
14 versions - Latest release: over 4 years ago - 1 dependent package - 1 dependent repositories - 2.41 thousand downloads last month - 181 stars on GitHub - 2 maintainers
exatomic 0.6.0
A unified platform for theoretical and computational chemists.
7 versions - Latest release: about 1 year ago - 2 dependent repositories - 40 downloads last month - 19 stars on GitHub - 3 maintainers
mdms 1.0.4
An interface to one of the most popular Molecular Dynamics codes - Amber - which aids user in pre...
4 versions - Latest release: over 4 years ago - 1 dependent repositories - 41 downloads last month - 23 stars on GitHub - 1 maintainer
dftd3 0.7.0
Python API of the DFT-D3 project
3 versions - Latest release: over 1 year ago - 3 dependent packages - 1 dependent repositories - 5.13 thousand downloads last month - 42 stars on GitHub - 2 maintainers
Top 4.4% on pypi.org
padelpy 0.1.16
A Python wrapper for PaDEL-Descriptor software
17 versions - Latest release: 7 months ago - 6 dependent packages - 13 dependent repositories - 8.79 thousand downloads last month - 165 stars on GitHub - 1 maintainer
polypharm 0.4.3
A Python-based library to perform IFD and MMGBSA calculations on different targets using a polyph...
10 versions - Latest release: about 1 month ago - 47 downloads last month - 2 stars on GitHub - 1 maintainer
sella 2.3.4
A Python software package for saddle point optimization and minimization of atomic systems.
17 versions - Latest release: 26 days ago - 2 dependent packages - 1 dependent repositories - 2.67 thousand downloads last month - 54 stars on GitHub - 1 maintainer
Top 6.0% on pypi.org
mdanalysistests 2.7.0
MDAnalysis testsuite
45 versions - Latest release: 6 months ago - 2 dependent repositories - 1.82 thousand downloads last month - 1,234 stars on GitHub - 4 maintainers
Top 1.7% on pypi.org
mdanalysis 2.7.0
An object-oriented toolkit to analyze molecular dynamics trajectories.
49 versions - Latest release: 6 months ago - 34 dependent packages - 47 dependent repositories - 36.7 thousand downloads last month - 1,234 stars on GitHub - 4 maintainers
pycrystal 1.0.16
Utilities for ab initio modeling suite CRYSTAL
13 versions - Latest release: over 1 year ago - 1 dependent repositories - 251 downloads last month - 10 stars on GitHub - 2 maintainers
pylj 1.4.1
Simple teaching tool for classical MD simulation
59 versions - Latest release: over 3 years ago - 1 dependent repositories - 162 downloads last month - 29 stars on GitHub - 1 maintainer
mdacli 0.1.28
A command line client for MDAnalysis Analysis classes.
24 versions - Latest release: 9 months ago - 1 dependent package - 1 dependent repositories - 322 downloads last month - 17 stars on GitHub - 2 maintainers
solvation-analysis 0.4.0
A toolkit to analyze solvation structure in molecular dynamics trajectories.
14 versions - Latest release: about 1 month ago - 1 dependent repositories - 366 downloads last month - 37 stars on GitHub - 1 maintainer
matador-db 0.10.2
MATerial and Atomic Databases Of Refined structures.
15 versions - Latest release: 7 months ago - 3 dependent repositories - 147 downloads last month - 28 stars on GitHub - 1 maintainer
octadist 3.1.0
OctaDist: A tool for calculating distortion parameters in molecule.
10 versions - Latest release: 3 months ago - 1 dependent repositories - 60 downloads last month - 15 stars on GitHub - 1 maintainer
Top 3.0% on pypi.org
qcelemental 0.27.1
Core data structures for Quantum Chemistry.
45 versions - Latest release: 8 months ago - 20 dependent packages - 37 dependent repositories - 6.13 thousand downloads last month - 132 stars on GitHub - 4 maintainers
Top 9.9% on pypi.org
doped 2.4.2
Python package to setup, process and analyse solid-state defect calculations with VASP
37 versions - Latest release: 28 days ago - 1 dependent package - 1 dependent repositories - 3.02 thousand downloads last month - 62 stars on GitHub - 1 maintainer
easycheml 0.1
A simple tool for using artificial intelligence in chemistry
5 versions - Latest release: over 1 year ago - 457 downloads last month - 0 stars on GitHub - 1 maintainer
seamm-util 2024.4.30
seamm_util
37 versions - Latest release: about 1 month ago - 24 dependent packages - 15 dependent repositories - 750 downloads last month - 1 stars on GitHub - 1 maintainer
graphchem 2.1.2
Graph-based machine learning for chemical property prediction
9 versions - Latest release: 10 months ago - 1 dependent repositories - 60 downloads last month - 27 stars on GitHub - 1 maintainer
nanome 0.42.0
Python API for Nanome Plugins
150 versions - Latest release: 7 months ago - 25 dependent repositories - 519 downloads last month - 7 stars on GitHub - 1 maintainer
smiles-encoder 0.1.1
One-hot encoding for simple molecular-input line-entry system (SMILES) strings
2 versions - Latest release: 10 months ago - 40 downloads last month - 0 stars on GitHub - 1 maintainer
ecnet 4.1.2
Fuel property prediction using QSPR descriptors
47 versions - Latest release: 10 months ago - 1 dependent repositories - 115 downloads last month - 16 stars on GitHub - 2 maintainers
reptar 0.1.0
A tool for storing and analyzing manuscript-scale computational chemistry data
4 versions - Latest release: about 1 year ago - 1 dependent repositories - 9 downloads last month - 8 stars on GitHub - 1 maintainer
idptools-pipit 1.2
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
3 versions - Latest release: over 3 years ago - 1 dependent repositories - 14 downloads last month - 360 stars on GitHub - 1 maintainer
Top 2.2% on pypi.org
cclib 1.8.1
parsers and algorithms for computational chemistry
37 versions - Latest release: 3 months ago - 20 dependent packages - 41 dependent repositories - 30.8 thousand downloads last month - 317 stars on GitHub - 5 maintainers
idptools-parrot 1.7.5
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
14 versions - Latest release: 9 months ago - 1 dependent repositories - 313 downloads last month - 360 stars on GitHub - 3 maintainers
zmats 0.1.0
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
1 version - Latest release: over 4 years ago - 1 dependent repositories - 7 downloads last month - 360 stars on GitHub - 1 maintainer
solutionspacescanner 0.1.4
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
4 versions - Latest release: over 3 years ago - 1 dependent repositories - 25 downloads last month - 360 stars on GitHub - 1 maintainer
reference-handler 0.9.1
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
3 versions - Latest release: about 3 years ago - 2 dependent packages - 1 dependent repositories - 473 downloads last month - 360 stars on GitHub - 1 maintainer
molpy-demo 0.1.1
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
1 version - Latest release: over 4 years ago - 1 dependent repositories - 9 downloads last month - 360 stars on GitHub - 1 maintainer
mdimechanic 0.4.1
A tool for testing and developing MDI-enabled projects.
10 versions - Latest release: about 2 months ago - 1 dependent repositories - 119 downloads last month - 360 stars on GitHub - 1 maintainer
qmzyme 0.9.34
QM-based enzyme model generation and validation.
22 versions - Latest release: 4 months ago - 81 downloads last month - 360 stars on GitHub - 1 maintainer
Top 10.0% on pypi.org
shakenbreak 24.1.7
Package to generate and analyse distorted defect structures, in order to identify ground-state an...
40 versions - Latest release: over 1 year ago - 2 dependent packages - 1 dependent repositories - 1.86 thousand downloads last month - 65 stars on GitHub - 2 maintainers
qc-iodata 1.0.0a2
Python Input and Output Library for Quantum Chemistry
3 versions - Latest release: almost 3 years ago - 2 dependent packages - 199 downloads last month - 120 stars on GitHub - 2 maintainers
horton-part 0.0.2
Molecular partitioning schemes used in computational chemistry
1 version - Latest release: about 1 year ago - 14 downloads last month - 1 stars on GitHub - 1 maintainer
ccinput 1.10.3
Computational Chemistry Input Generator
39 versions - Latest release: 5 months ago - 1 dependent repositories - 189 downloads last month - 39 stars on GitHub - 1 maintainer
faltwerk 0.2.36
Spatial analysis of protein structures
4 versions - Latest release: almost 2 years ago - 53 downloads last month - 765 stars on GitHub - 1 maintainer
Top 1.6% on pypi.org
py3dmol 2.1.0
An IPython interface for embedding 3Dmol.js views in Jupyter notebooks
29 versions - Latest release: 3 months ago - 17 dependent packages - 30 dependent repositories - 96.8 thousand downloads last month - 765 stars on GitHub - 1 maintainer
tscode 0.4.16
Computational chemistry general purpose transition state builder and ensemble optimizer
26 versions - Latest release: 2 months ago - 1 dependent repositories - 80 downloads last month - 11 stars on GitHub - 1 maintainer
pymolresponse 0.2.0
Molecular frequency-dependent response properties for arbitrary operators
1 version - Latest release: 4 months ago - 29 downloads last month - 8 stars on GitHub - 1 maintainer
elementembeddings 0.4.1
Element Embeddings
7 versions - Latest release: 4 months ago - 31 downloads last month - 26 stars on GitHub - 1 maintainer
overreact 1.2.0
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data
4 versions - Latest release: about 1 year ago - 1 dependent repositories - 28 downloads last month - 48 stars on GitHub - 1 maintainer
scfpy 0.2
A Simple restricted Hartree-Fock code
2 versions - Latest release: almost 6 years ago - 1 dependent repositories - 20 downloads last month - 34 stars on GitHub - 1 maintainer
Top 7.4% on pypi.org
lobsterpy 0.4.4
Package for automatic bonding analysis with Lobster/VASP
24 versions - Latest release: about 1 month ago - 1 dependent package - 3 dependent repositories - 3.44 thousand downloads last month - 63 stars on GitHub - 2 maintainers
molz 0.1.2
Molecular analysis tool
2 versions - Latest release: over 3 years ago - 1 dependent repositories - 13 downloads last month - 9 stars on GitHub - 1 maintainer
zeoliteclusterizer 0.1.1
A python module built for rapid computational screening of catalysts on rigid structures
1 version - Latest release: about 7 years ago - 1 dependent repositories - 8 downloads last month - 7 stars on GitHub - 1 maintainer
Top 6.2% on pypi.org
stk 2024.3.28.0 💰
A Python library which allows construction and manipulation of complex molecules, as well as auto...
114 versions - Latest release: 2 months ago - 8 dependent packages - 5 dependent repositories - 1.36 thousand downloads last month - 237 stars on GitHub - 2 maintainers
Top 7.2% on pypi.org
kallisto 1.0.10
The Kallisto software enables the efficient calculation of atomic features that can be used withi...
9 versions - Latest release: 9 months ago - 2 dependent packages - 5 dependent repositories - 777 downloads last month - 55 stars on GitHub - 1 maintainer
chemsolve 1.8.3
A low-level chemistry library for solving and practicing chemistry problems.
17 versions - Latest release: about 3 years ago - 1 dependent repositories - 111 downloads last month - 2 stars on GitHub - 1 maintainer
ligning 0.1.1
Accelerated Lignin Structure Generation with Graph-based Multiscale Modeling
2 versions - Latest release: about 2 years ago - 1 dependent repositories - 15 downloads last month - 1 stars on GitHub - 1 maintainer
Top 9.9% on pypi.org
avogadro 1.98.1 💰
Avogadro provides analysis and data processing useful in computational chemistry, molecular model...
11 versions - Latest release: 7 months ago - 4 dependent repositories - 269 downloads last month - 372 stars on GitHub - 3 maintainers
qubekit 2.6.3
Quantum mechanical bespoke force field parameter generation
12 versions - Latest release: over 4 years ago - 1 dependent repositories - 84 downloads last month - 91 stars on GitHub - 1 maintainer
cgbind 1.0.4
Metallocage construction and binding affinity calculations
5 versions - Latest release: about 1 year ago - 1 dependent repositories - 27 downloads last month - 13 stars on GitHub - 1 maintainer
Top 5.8% on pypi.org
nequip 0.5.6
NequIP is an open-source code for building E(3)-equivariant interatomic potentials.
4 versions - Latest release: over 1 year ago - 1 dependent package - 7 dependent repositories - 2.78 thousand downloads last month - 540 stars on GitHub - 1 maintainer
aseqe 0.3.4
Python API for the Quantum Espresso software
2 versions - Latest release: over 3 years ago - 1 dependent repositories - 39 downloads last month - 20 stars on GitHub - 1 maintainer
atompack 0.4.3
A flexible Python library for atomic structure generation.
8 versions - Latest release: over 3 years ago - 1 dependent repositories - 50 downloads last month - 0 stars on GitHub - 1 maintainer
Top 10.0% on pypi.org
dftd4 3.6.0
Python API of the DFT-D4 project
3 versions - Latest release: 4 months ago - 3 dependent packages - 1 dependent repositories - 324 downloads last month - 145 stars on GitHub - 2 maintainers
turbomoleio 1.5.0
Turbomoleio is a python package containing a set of tools for the generation of inputs and parsin...
8 versions - Latest release: 3 months ago - 1 dependent package - 1 dependent repositories - 83 downloads last month - 16 stars on GitHub - 1 maintainer
alvadescpy 0.1.3
Python wrapper for alvaDesc software
4 versions - Latest release: 10 months ago - 1 dependent package - 1 dependent repositories - 49 downloads last month - 8 stars on GitHub - 1 maintainer
st4sd-runtime-core 2.1.2
A tool for creating and deploying computational experiments
87 versions - Latest release: 5 months ago - 1 dependent repositories - 2.99 thousand downloads last month - 8 stars on GitHub - 3 maintainers
iodata 0.1.3
Python library for reading, writing, and converting computational chemistry file formats and gene...
4 versions - Latest release: over 6 years ago - 1 dependent repositories - 46 downloads last month - 120 stars on GitHub - 1 maintainer
mdbenchmark 3.0.1
Quickly generate, start and analyze benchmarks for your molecular dynamics simulations.
13 versions - Latest release: over 3 years ago - 1 dependent repositories - 88 downloads last month - 72 stars on GitHub - 3 maintainers
Top 4.4% on pypi.org
freud-analysis 3.0.0
Powerful, efficient trajectory analysis in scientific Python.
31 versions - Latest release: 4 months ago - 5 dependent packages - 13 dependent repositories - 1.59 thousand downloads last month - 262 stars on GitHub - 6 maintainers
adcc 0.15.17
adcc: Seamlessly connect your host program to ADC
26 versions - Latest release: about 1 year ago - 1 dependent repositories - 108 downloads last month - 30 stars on GitHub - 1 maintainer
Top 4.1% on pypi.org
spyrmsd 0.7.0
Python RMSD tool with symmetry correction.
14 versions - Latest release: 2 months ago - 1 dependent package - 6 dependent repositories - 43.7 thousand downloads last month - 75 stars on GitHub - 1 maintainer
candiy-lemon 0.3.0
Mine data from the PDB in minutes
3 versions - Latest release: about 4 years ago - 1 dependent repositories - 37 downloads last month - 51 stars on GitHub - 1 maintainer
scaffoldgraph 1.1.2
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX for gener...
8 versions - Latest release: almost 3 years ago - 1 dependent repositories - 183 downloads last month - 158 stars on GitHub - 1 maintainer
Top 8.7% on pypi.org
seamm 2024.5.3
The core of the SEAMM environment and graphical interface.
85 versions - Latest release: about 1 month ago - 26 dependent packages - 24 dependent repositories - 1.22 thousand downloads last month - 11 stars on GitHub - 1 maintainer
molfunc 1.0.0
Fast molecular functionalisation
8 versions - Latest release: over 3 years ago - 1 dependent repositories - 27 downloads last month - 27 stars on GitHub - 1 maintainer
scine-serenity-wrapper 3.0.0
A wrapper for Serenity
4 versions - Latest release: 7 months ago - 35 downloads last month - 28 stars on GitHub - 1 maintainer
pytaser 23.6.3
TAS prediction tool
13 versions - Latest release: 12 months ago - 1 dependent repositories - 51 downloads last month - 24 stars on GitHub - 3 maintainers
tencirchem 0.0.1
Efficient quantum computational chemistry based on TensorCircuit
4 versions - Latest release: over 1 year ago - 20 downloads last month - 55 stars on GitHub - 1 maintainer
scaffoldgraphnew 1.1.5
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX for gener...
4 versions - Latest release: over 1 year ago - 16 downloads last month - 158 stars on GitHub - 1 maintainer
dftbplus-step 2024.4.24
A SEAMM plug-in for DFTB+, a fast quantum mechanical simulation code.
34 versions - Latest release: about 2 months ago - 1 dependent repositories - 268 downloads last month - 1 stars on GitHub - 1 maintainer
scaffoldgraphdg 1.1.8
ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX for gener...
7 versions - Latest release: over 1 year ago - 58 downloads last month - 158 stars on GitHub - 1 maintainer
Top 10.0% on pypi.org
xtb 22.1
Python API for the extended tight-binding program
1 version - Latest release: over 1 year ago - 1 dependent repositories - 2.91 thousand downloads last month - 92 stars on GitHub - 2 maintainers
soprano 0.8.13
A Python library to crack crystals
18 versions - Latest release: over 2 years ago - 2 dependent packages - 2 dependent repositories - 316 downloads last month - 7 stars on GitHub - 2 maintainers
chemtools 0.9.2
Python tools for quantum chemical calculations
3 versions - Latest release: over 3 years ago - 1 dependent repositories - 58 downloads last month - 17 stars on GitHub - 1 maintainer
qcfractal 0.54.1
A distributed compute and database platform for quantum chemistry.
38 versions - Latest release: about 2 months ago - 1 dependent package - 1 dependent repositories - 116 downloads last month - 144 stars on GitHub - 3 maintainers
qcportal 0.54.1
A distributed compute and database platform for quantum chemistry.
34 versions - Latest release: about 2 months ago - 2 dependent packages - 1 dependent repositories - 217 downloads last month - 144 stars on GitHub - 3 maintainers
qcfractalcompute 0.54.1
A distributed compute and database platform for quantum chemistry.
7 versions - Latest release: about 2 months ago - 1 dependent package - 32 downloads last month - 144 stars on GitHub - 1 maintainer
qcarchivetesting 0.54.1
A distributed compute and database platform for quantum chemistry.
7 versions - Latest release: about 2 months ago - 27 downloads last month - 144 stars on GitHub - 1 maintainer
psi4-step 2024.3.17
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4
29 versions - Latest release: 3 months ago - 1 dependent repositories - 201 downloads last month - 3 stars on GitHub - 1 maintainer
lammps-step 2024.3.22
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.
48 versions - Latest release: 3 months ago - 1 dependent repositories - 244 downloads last month - 2 stars on GitHub - 1 maintainer
aarontools 1.0b19
Tools for measuring and manipulating molecular structures
19 versions - Latest release: about 1 year ago - 1 dependent repositories - 262 downloads last month - 36 stars on GitHub - 1 maintainer
rcbs.py 0.2.0
Python package useful for analysing MD trajectories and creating QMMM models built on top of MDAn...
7 versions - Latest release: over 1 year ago - 36 downloads last month - 3 stars on GitHub - 1 maintainer
aimdias 1.0.1
SUPER FAST D/I analysis with aimnet2
2 versions - Latest release: about 1 month ago - 280 downloads last month - 0 stars on GitHub - 1 maintainer
mdciao 0.0.6
mdciao: Analysis of Molecular Dynamics Simulations Using Residue Neighborhoods
10 versions - Latest release: 10 months ago - 1 dependent repositories - 61 downloads last month - 29 stars on GitHub - 1 maintainer
dnptools 0.0.4
Python utilities for working with DENOPTIM (https://github.com/denoptim-project/DENOPTIM)
4 versions - Latest release: about 1 year ago - 42 downloads last month - 31 stars on GitHub - 1 maintainer
pycofbuilder 0.0.8
A package for Covalent Organic Frameworks sturcture creation based on the reticular approach.
12 versions - Latest release: 3 months ago - 65 downloads last month - 31 stars on GitHub - 1 maintainer
garleek 0.3.2
Garleek: An extra flavor to ONIOM
1 version - Latest release: over 5 years ago - 1 dependent repositories - 7 downloads last month - 10 stars on GitHub - 1 maintainer
set-cell-step 2021.10.14
A SEAMM plug-in for setting the periodic (unit) cell.
4 versions - Latest release: over 2 years ago - 1 dependent repositories - 114 downloads last month - 0 stars on GitHub - 1 maintainer
Top 4.3% on pypi.org
qcengine 0.29.0
A compute wrapper for Quantum Chemistry.
40 versions - Latest release: 7 months ago - 7 dependent packages - 12 dependent repositories - 2.39 thousand downloads last month - 159 stars on GitHub - 5 maintainers
Related Keywords
python 45 chemistry 40 quantum-chemistry 29 computational-materials-science 19 molecular-dynamics 17 molssi 16 molssi-seamm 16 materials-science 14 SEAMM 14 flowchart 12 plug-in 12 machine-learning 11 cheminformatics 11 molecular-simulation 10 dft 10 cookiecutter 9 science 8 python-packages 8 pytest 8 molecular-sciences 8 github-actions 8 molecular-modeling 8 conda-forge 8 conda-environment 8 vasp 7 hacktoberfest 6 molecular-dynamics-simulation 6 computational-biology 6 computational-physics 6 atomistic 5 materials-informatics 5 computational chemistry 5 crystallography 5 simulation 5 pytorch 5 molecules 5 rdkit 5 networkx 4 hiers 4 materials-design 4 ase 4 database-platform 4 tight-binding 4 murcko 4 scaffold-networks 4 computational 4 scaffold-trees 4 deep-learning 4 trajectory-analysis 4 atomistic-simulations 4 scaffolds 4 pymatgen 4 gaussian 4 quantum 4 quantum-chemistry-packages 4 physics 4 ab-initio 4 fragments 4 distributed-computing 4 open-science 3 defects 3 analysis 3 crystal 3 drug-discovery 3 molecular-mechanics 3 cli 3 lammps 3 molecular dynamics 3 python3 3 hartree-fock 3 catalysis 3 simulations 3 plotting 3 scaffold tree 3 quantum chemistry 3 scaffold network 3 visualization 3 pyscf 3 DFT 3 molecular-fingerprints 3 molecular-graphics 3 theoretical-chemistry 3 mdanalysis 3 quantum-chemistry-programs 2 standards 2 scientific-computing 2 point-defects 2 dft-calculations 2 force-field 2 deepmd 2 data-parsing 2 symmetry-breaking 2 mechanics 2 psi4 2 file-conversion 2 quantum-mechanics 2 file-converter 2 materials-screening 2 molecular-structures 2 file-format-converter 2