Pinned Repositories
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.
ms-scripts
Scripts related to CP2K, VASP and other packages
abb58's Repositories
abb58/DEM-CUDA
DEM CUDA code - University of Pittsburgh
abb58/ms-scripts
Scripts related to CP2K, VASP and other packages
abb58/CMU24-623
Molecular Simulation of Materials - Fall 2015
abb58/AutoDock-GPU
AutoDock for GPUs using OpenCL
abb58/cp2k
Quantum chemistry and solid state physics software package
abb58/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
abb58/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.
abb58/dtwater
abb58/lammps
Public development project of the LAMMPS MD software package
abb58/md_utils
A variety of scripts to aid MD simulations, especially with Lammps.
abb58/ML-From-Scratch
Bare bones Python implementations of various Machine Learning models and algorithms.
abb58/n2p2
n2p2 - A Neural Network Potential Package
abb58/PiNN
a Python library for building atomic neural networks
abb58/SAC-Scaling-Laws
Training Scaling Laws for Single-atom Catalysts on the Support Using Machine Learning
abb58/tinker-prm-parser
PARAM parser