Pinned Repositories
abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
alchemlyb
the simple alchemistry library
Angus
benchmarksets
Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
community
DeepModeling community content
deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
dflow
dflow-phonon
dpgen
The deep potential generator
AnguseZhang's Repositories
AnguseZhang/dpgen
The deep potential generator
AnguseZhang/abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
AnguseZhang/alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
AnguseZhang/alchemlyb
the simple alchemistry library
AnguseZhang/benchmarksets
Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
AnguseZhang/community
DeepModeling community content
AnguseZhang/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
AnguseZhang/dflow
AnguseZhang/dflow-phonon
AnguseZhang/DMFF
DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
AnguseZhang/docs
AnguseZhang/dflow_phonon
Phonon computing workflow based on dflow
AnguseZhang/DP-GEN-tutorial
This is an easy tutorial of DP-GEN
AnguseZhang/DP_Software
easy test for softwares relevant to deepmd
AnguseZhang/dpdata
Manipulating DeePMD-kit, VASP, LAMMPS data formats.
AnguseZhang/dpdispatcher
AnguseZhang/dpgen2
AnguseZhang/fep-benchmark
Benchmark set for relative free energy calculations.
AnguseZhang/fpop
AnguseZhang/GromacsWrapper
GromacsWrapper is a python package that wraps system calls to Gromacs tools into thin classes. This allows for fairly seamless integration of the gromacs tools (v4.6.x, v5.x, 2016.x, 2018.x, 2019.x, all with the same Python code) into python scripts.
AnguseZhang/Input_TI
AnguseZhang/Ising-GPU
GPU Accelerated Monte Carlo Simulations of the 2D Ising Model
AnguseZhang/lammps-dp-feedstock
A conda-smithy repository for lammps-dp.
AnguseZhang/nglview
Jupyter widget to interactively view molecular structures and trajectories
AnguseZhang/ParmEd
Parameter/topology editor and molecular simulator
AnguseZhang/parrallel_computation
AnguseZhang/pmx
Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
AnguseZhang/police_api_example
AnguseZhang/siremol.org
Code for my websites
AnguseZhang/tutorials
Tutorials for DeepModeling projects.