pypi.org "molecular-dynamics-analysis" keyword
ramannoodle 0.5.0
Calculate Raman spectra from first-principles calculations.7 versions - Latest release: about 2 years ago - 23 downloads last month - 10 stars on GitHub - 1 maintainer
colvars-finder 0.1.14
Find collective variables (CVs) by training neural networks.13 versions - Latest release: about 3 years ago - 1 dependent repositories - 79 downloads last month - 3 stars on GitHub - 1 maintainer
Related Keywords
raman
1
spectrum
1
vasp
1
dft
1
phonons
1
molecular
1
dynamics
1
polarizability
1
density-functional-theory
1
graph-neural-networks
1
machine-learning
1
molecular-dynamics
1
molecular-dynamics-trajectories
1
phonopy
1
python
1
raman-cross-section
1
raman-spectra
1
raman-spectroscopy
1
raman-spectrum
1
spectroscopy
1
vasp-calculations
1
vasp-processing
1
vibrational-analysis
1
autoencoder
1
collective-variables
1
eigenfunctions
1