pypi.org "first-principles" keyword
tilde 0.9.4
Materials informatics framework for ab initio data repositories3 versions - Latest release: over 6 years ago - 2 dependent repositories - 23 downloads last month - 18 stars on GitHub - 1 maintainer
t4me 2.0.0
T4ME - Transport for Materials.3 versions - Latest release: almost 7 years ago - 1 dependent repositories - 82 downloads last month - 6 stars on GitHub - 1 maintainer
pycrystal 1.1.0
Utilities for ab initio modeling suite CRYSTAL14 versions - Latest release: 11 months ago - 1 dependent repositories - 143 downloads last month - 11 stars on GitHub - 2 maintainers
gba 0.6.8
gbapy (Growth Balance Analysis for Python)10 versions - Latest release: about 1 month ago - 372 downloads last month - 1 stars on GitHub - 1 maintainer
abiflows 0.6
Framework for high-throughput calculations with ABINIT2 versions - Latest release: over 6 years ago - 75 downloads last month - 4 stars on GitHub - 1 maintainer
overreact 1.2.0
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data4 versions - Latest release: over 3 years ago - 1 dependent repositories - 19 downloads last month - 65 stars on GitHub - 1 maintainer
axiomize 1.14.2
Reproducible scientific modeling engine and agent skill pack: versioned Model IR with explicit un...19 versions - Latest release: 16 days ago - 756 downloads last month - 9 stars on GitHub - 1 maintainer
axiomize-quantum-skills-2.0 1.2.4
Axiomize 2.0: scientific modeling engine plus quantum-inspired multi-branch reasoning and Model I...8 versions - Latest release: 23 days ago - 611 downloads last month - 0 stars on GitHub - 1 maintainer
banduppy 1.0.0
BandUPpy: Python Package for Band Unfolding of Plane-wave Based First-Principles Calculations.12 versions - Latest release: 4 months ago - 110 downloads last month - 29 stars on GitHub - 2 maintainers
theorist 0.1.0
Prediction-error learning for optimization. Every experiment makes the brain smarter.1 version - Latest release: 8 months ago - 11 downloads last month - 1 stars on GitHub - 1 maintainer
omath 0.1.3
Math and string utilities built from first principles - no dependencies4 versions - Latest release: 9 months ago - 34 downloads last month - 0 stars on GitHub - 1 maintainer
Top 6.2% on pypi.org
17 versions - Latest release: 6 months ago - 3 dependent packages - 3 dependent repositories - 2.08 thousand downloads last month - 143 stars on GitHub - 1 maintainer
abipy 1.0.0
Python package to automate ABINIT calculations and analyze the results.17 versions - Latest release: 6 months ago - 3 dependent packages - 3 dependent repositories - 2.08 thousand downloads last month - 143 stars on GitHub - 1 maintainer
iflow-mcp_phelanshao_abacus-mcp-server 0.1.0
A Model Context Protocol server for ABACUS first-principles calculations1 version - Latest release: 10 months ago - 55 downloads last month - 0 stars on GitHub - 1 maintainer
Related Keywords
ab-initio
5
materials-science
4
python
4
simulation
3
modeling
3
materials
3
mcp
3
optimization
3
informatics
2
CRYSTAL
2
cli
2
computational-chemistry
2
crystal-structure
2
materials-informatics
2
sensitivity-analysis
2
modelica
2
pymatgen
2
electronic-structure
2
density-function-theory
2
crystallography
2
ABINIT
2
dimensional-analysis
2
agent-skills
2
bayesian
2
vasp
2
calibration
2
causal-inference
2
finite-elements
2
reproducibility
2
scientific-computing
2
uncertainty-quantification
2
mathematical-modeling
2
deep-learning
1
autonomous-research
1
agi
1
ai-research
1
ai-safety
1
anthropic
1
autonomous-agents
1
automl
1
transfer-learning
1
scientific-method
1
prediction-error-learning
1
prediction-error
1
meta-learning
1
hyperparameter
1
epistemic-autoresearch
1
bayesian-inference
1
reasoning
1
abinitio-simulations
1
hyperparameter-optimization
1
surrogate-model
1
system-dynamics
1
system-identification
1
validation
1
verification
1
transport
1
boltzmann
1
charge
1
electronic
1
lorenz
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pythtb
1
resistivity
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seebeck
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Quantum-ESPRESSO
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VASP
1
quantum-espresso
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hyperparameter-tuning
1
karpathy
1
machine-learning
1
openai
1
agent-based-modeling
1
cellml
1
cross-validation
1
differential-equations
1
mcp-server
1
model-comparison
1
ode
1
parameter-estimation
1
pde
1
provenance
1
rest-api
1
sbml
1
abinitio
1
ab-initio-simulations
1
structures
1
crystal
1
alloy scattering
1
effective mass
1
supercell
1
band unfolding
1
solid-state-physics
1
science
1
physics
1
density-functional-theory
1
abinit
1
non-linear-optimization
1
metabolic-models
1
predictive-evolution
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evolutionary-algorithms
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