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autodock-gpu

AutoDock for GPUs using OpenCL

cmu24-623

Molecular Simulation of Materials - Fall 2015

cp2k

Quantum chemistry and solid state physics software package

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

dem-cuda

DEM CUDA code - University of Pittsburgh

dipole-acf

A Python (version 2.7) script for calculating the IR spectrum based on the Fast Fourier Transform (FFT) of the Auto-Correlation Function of the total dipole moment data (Dipole-ACF, or DACF). The total dipole moment data were generated from the CP2K ab initio molecular dynamics (AIMD) simulations.

dtwater

lammps

Public development project of the LAMMPS MD software package

md_utils

A variety of scripts to aid MD simulations, especially with Lammps.

ml-from-scratch

Bare bones Python implementations of various Machine Learning models and algorithms.

ms-scripts

Scripts related to CP2K, VASP and other packages

n2p2

n2p2 - A Neural Network Potential Package

pinn

a Python library for building atomic neural networks

sac-scaling-laws

Training Scaling Laws for Single-atom Catalysts on the Support Using Machine Learning

tinker-prm-parser

PARAM parser