WangXinyan940

tblite

Light-weight tight-binding framework

tblite

Light-weight tight-binding framework

LibMTL

A PyTorch Library for Multi-Task Learning

camcasp-bin

CamCASP binary repo

tabby

Self-hosted AI coding assistant

geometricCVs_OpenMM

Geometric CVs are implemented as OpenMM force plugin

openrid

BFEE2

binding free energy estimator 2

dpdispatcher

generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish

gromacs

Public/backup repository of the GROMACS molecular simulation toolkit. Please do not mine the metadata blindly; we use https://gitlab.com/gromacs/gromacs for code review and issue tracking.

DanLing

normalizing-flows

PyTorch implementation of normalizing flow models

gpytorch

A highly efficient implementation of Gaussian Processes in PyTorch

molpy

[WIP] A data structure used to describe molecules in computational chemistry, just like numpy in data science

openmm-atmmetaforce-plugin

An OpenMM plugin that implements the Alchemical Transfer Potential

DMFF

DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.

MPIDOpenMMPlugin

OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.

openmm_deepmd_plugin

awesome-resume-for-chinese

:page_facing_up: 适合中文的简历模板收集（LaTeX，HTML/JS and so on）由 @hoochanlon 维护

serenity

The release-only repository of the subsystem focused quantum chemistry code Serenity

mdgrad

Pytorch differentiable molecular dynamics

deepks-kit

a package for developing machine learning-based chemically accurate energy and density functional models

selfies

Robust representation of semantically constrained graphs, in particular for molecules in chemistry

smiles-parser

SMILES parser implemented by python

deepmd-kit

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

openmm_gamd

Gaussian accelerated Molecular Dynamics in OpenMM

PLUMED2_ITS

The integrated tempering sampling as a bias in PLUMED2

Py_xDH

Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization

openmm-torch

OpenMM plugin to define forces with neural networks

openmm_drudeNose

Dual Nose-Hoover thermostat with extended Lagrangian integration for drude polarizable MD in OpenMM