Updated 9 months ago
torch-pme
Particle-mesh based calculations of long-range interactions in PyTorch
Updated 9 months ago
scikit-matter
A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities
Updated 9 months ago
https://github.com/adosar/moxel
Python package for parallel calculation of energy voxels.
Updated 9 months ago
https://github.com/molarverse/pqanalysis
PQAnalysis is a API/CLI python package for the analysis of MD simulations
Updated 9 months ago
https://github.com/daniel-furman/ice-densification-research
All data and analyses to reproduce my ice material science research, as published in Penn Science: Furman and Goldsby, 2021.
Updated 9 months ago
machine-learning-threshold-displacement-energy-dataset
Public dataset and analysis scripts from the manuscript "Machine Learning-Driven Analytical Models for Threshold Displacement Energy Prediction in Materials." Includes data for monoatomic and polyatomic materials, metadata, and example workflows for analysis and visualization.