Stars
DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation
An evaluation framework for machine learning models simulating high-throughput materials discovery.
Data and python scripts for journal publication on "Accelerating High-Throughput Phonon Calculations via Machine Learning Universal Potentials"
Spectral Energy Density - for Molecular Dynamics simulations
FAIR Chemistry's library of machine learning methods for chemistry
DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.
Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
Phonon hydrodynamics window using Guyer's condition [Phys. Rev. 148, 778 – Published 12 August 1966].
Visualize excitonic wavefunctions
Collection of python script modifiers for OVITO Pro (https://www.ovito.org)
Debye's scattering equation & other analysis of atomistic models.
A tools to process the outputdata from NEP, include the MD part from GPUMD. NEPX, x is everything.
A collection of simulation recipes for the atomic-scale modeling of materials and molecules
Material structure processing software based on ASE (Atomic Simulation Environment)
Automated physical feature engineering for polymer informatics (APFEforPI), which has been utilized for the exploitation of high thermal conductivity amorphous polymers
Generally Applicable Atomic-Charge Dependent London Dispersion Correction
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix
Support Information for Size-dependent hardness of metal-organic framework crystals: The effect of local amorphization induced by indentation
tamaswells / Toy-MD
Forked from dspoel/Toy-MDPython code for learning Molecular Dynamics simulations
WU2JING / EPW-nano
Forked from leslie-zheng/EPW-nanoModified EPW code for first principles calculation of electron transport and thermoelectric property of materials, including electron-phonon scattering, defect scattering, and phonon drag.
Calculates transport dynamics of a customizable channel and contact configuration in the Non-Equilibrium Green's Function Formalism