published Published 7 days ago
QMCTorch: a PyTorch Implementation of Real-Space Quantum Monte Carlo Simulations of Molecular Systems
Python
published Published 4 months ago
GMP-Featurizer: A parallelized Python package for efficiently computing the Gaussian Multipole features of atomic systems
Python C++ C
published Published 7 months ago
HylleraasMD: Massively parallel hybrid particle-field molecular dynamics in Python
Python Fortran
published Published 8 months ago
SolvationAnalysis: A Python toolkit for understanding liquid solvation structure in classical molecular dynamics simulations
Python
published Published 10 months ago
py-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculations
Python
published Published about 1 year ago
pyCADMium: Chemical Atoms in Diatomic Molecules. A prolate spheroidal Python module for embedding calculations
Python
published Published over 1 year ago
RIAssigner: A package for gas chromatographic retention index calculation
Python Jupyter Notebook
published Published over 1 year ago
UnlockNN: Uncertainty quantification for neural network models of chemical systems
Python PureBasic
published Published over 1 year ago