published Published over 1 year ago
GMP-Featurizer: A parallelized Python package for efficiently computing the Gaussian Multipole features of atomic systems
Python C++ C
@RayLei-TRI
published Published almost 2 years ago
HylleraasMD: Massively parallel hybrid particle-field molecular dynamics in Python
Python Fortran
@mortele
published Published almost 2 years ago
SolvationAnalysis: A Python toolkit for understanding liquid solvation structure in classical molecular dynamics simulations
Python
@orionarcher
published Published almost 2 years ago
py-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculations
Python
@alexsquires
@SYalouz
published Published over 2 years ago
pyCADMium: Chemical Atoms in Diatomic Molecules. A prolate spheroidal Python module for embedding calculations
Python
@VHchavez
published Published over 2 years ago
RIAssigner: A package for gas chromatographic retention index calculation
Python Jupyter Notebook
@hechth
published Published over 2 years ago
UnlockNN: Uncertainty quantification for neural network models of chemical systems
Python PureBasic
@a-ws-m
published Published over 2 years ago
Interface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functions
Fortran
@Evmoerman
published Published almost 3 years ago
@piotrbartman
