Pinned Repositories
torchani
Accurate Neural Network Potential on PyTorch
GPUMD
Graphics Processing Units Molecular Dynamics
CP2K_scripts
GMX
GMX——tools
Lammps_tools
Tools for Lammps dump files (based on pizza.py)
VASP_script
Useful scripts for VASP
VASPKIT_manual
VASPKIT_manual markdown source!
VEUSZ-for-GPUMD
VEUSZ plotting scripts for GPUMD simulations
XDATCAR_toolkit
XDATCAR_toolkit- A tool for convert XDATCAR to PDB
veusz
Veusz scientific plotting application
tamaswells's Repositories
tamaswells/VASP_script
Useful scripts for VASP
tamaswells/Lammps_tools
Tools for Lammps dump files (based on pizza.py)
tamaswells/VEUSZ-for-GPUMD
VEUSZ plotting scripts for GPUMD simulations
tamaswells/VASP6-installation
files used in the installation of VASP6
tamaswells/Molecular-Dynamics-Simulation
Sample codes for my book on molecular dynamics simulation
tamaswells/veusz
Veusz scientific plotting application
tamaswells/MS_scripts
tamaswells/My_opls_AA
Minimal version of opls-aa
tamaswells/ajz34.readthedocs.io
Miscellaneous python code documents and ajz34's main blog
tamaswells/AlkaneStudy.Gromacs
tamaswells/Chemical_Kinetics_Calculator
A small educational program to solve Erying equations and first/second order kinetics.
tamaswells/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics (modified for training polarizability))
tamaswells/DMFF
DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
tamaswells/dscribe
DScribe is a python package for creating machine learning descriptors for atomistic systems.
tamaswells/fudan-coursera
复旦大学课程资源（计算机专业的课程已全部上传~）
tamaswells/GPUMD
Graphics Processing Units Molecular Dynamics
tamaswells/GTH
tamaswells/JAX-ReaxFF
JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields
tamaswells/Materials-Studio-script
perl script of Materials Studio
tamaswells/Nanocut_redistribute
from http://aradi.bitbucket.org/nanocut/
tamaswells/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
tamaswells/NeuralForceField
Neural Network Force Field based on PyTorch
tamaswells/OPLS-hessian-JAX
OPLS-hessian-JAX
tamaswells/ORCA_scripts
Orca
tamaswells/pol_il
Polarisable force field for ionic liquids
tamaswells/PyNEP
A python interface of NEP
tamaswells/REANN
Modified from https://github.com/zhangylch/reann
tamaswells/spatialmath-matlab
Create, manipulate and convert representations of position and orientation in 2D or 3D using Python
tamaswells/supporting-info
tamaswells/TENSOAP
Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)