published Published about 2 years ago
pylattica: a package for prototyping lattice models in chemistry and materials science
Python
@mcgalcode
published Published about 2 years ago
ThermoParser: Streamlined Analysis of Thermoelectric Properties
Python
@kbspooner
published Published over 2 years ago
doped: Python toolkit for robust and repeatable charged defect supercell calculations
Python Ruby Jupyter Notebook
@kavanase
@rkingsbury
published Published over 2 years ago
hplc-py: A Python Utility For Rapid Quantification of Complex Chemical Chromatograms
Python
@gchure
published Published over 2 years ago
QMCTorch: a PyTorch Implementation of Real-Space Quantum Monte Carlo Simulations of Molecular Systems
Python
@NicoRenaud
published Published about 3 years ago
GMP-Featurizer: A parallelized Python package for efficiently computing the Gaussian Multipole features of atomic systems
Python C++ C
@RayLei-TRI
published Published over 3 years ago
HylleraasMD: Massively parallel hybrid particle-field molecular dynamics in Python
Python Fortran
@mortele
@orionarcher
published Published over 3 years ago
@alexsquires
