Pinned Repositories
abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
BO
Bayesian Optimization with Gaussian Process Regression
d2l
Data-driven-First-Principles-Methods-for-the-Study-and-Design-of-Alkali-Superionic-Conductors
Jupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkali Superionic Conductors"
deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
dflow
workflow
dflow_SMI2FF
DFT-EXERCISES
DENSITY FUNCTIONAL THEORY EXERCISES
DMFF
DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
LiCl-DP
MD simulation of molten LiCl using DP model.
LiangWenshuo1118's Repositories
LiangWenshuo1118/abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
LiangWenshuo1118/BO
Bayesian Optimization with Gaussian Process Regression
LiangWenshuo1118/d2l
LiangWenshuo1118/Data-driven-First-Principles-Methods-for-the-Study-and-Design-of-Alkali-Superionic-Conductors
Jupyter notebooks and data for our Chemistry of Materials article "Data-driven First Principles Methods for the Study and Design of Alkali Superionic Conductors"
LiangWenshuo1118/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
LiangWenshuo1118/dflow
workflow
LiangWenshuo1118/dflow_SMI2FF
LiangWenshuo1118/DFT-EXERCISES
DENSITY FUNCTIONAL THEORY EXERCISES
LiangWenshuo1118/DMFF
DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.
LiangWenshuo1118/LiCl-DP
MD simulation of molten LiCl using DP model.
LiangWenshuo1118/dpdata
Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.
LiangWenshuo1118/dpti
LiangWenshuo1118/enumlib
Derivative structure enumeration library
LiangWenshuo1118/GCN4MOL
Graph Convolutional Network for molecular property prediction
LiangWenshuo1118/interface_stability
LiangWenshuo1118/plumed2
Development version of plumed 2
LiangWenshuo1118/pymatgen-analysis-diffusion
This add-on to pymatgen provides tools for analyzing diffusion in materials.
LiangWenshuo1118/spparks-ALD
atomistic KMC simulation of atomic layer deposition
LiangWenshuo1118/tutorials
Tutorials for DeepModeling projects.
LiangWenshuo1118/workshop
The Materials Project Workshop Curriculum