liangwenshuo1118 Goto Github PK

abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

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

dft-exercises

DENSITY FUNCTIONAL THEORY EXERCISES

djy

111

dmff

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

dpdata

Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.

dpti

enumlib

Derivative structure enumeration library

interface_stability

langchain

⚡ Building applications with LLMs through composability ⚡

licl-dp

MD simulation of molten LiCl using DP model.

plumed2

Development version of plumed 2

pymatgen-analysis-diffusion

This add-on to pymatgen provides tools for analyzing diffusion in materials.

spparks-ald

atomistic KMC simulation of atomic layer deposition

toy_project

Toy_project is an exercise project, designed to help developers become familiar with the creation and use of Python packages. This package offers simple mathematical operations: performing the sum or product of a set of numbers.

tutorials

Tutorials for DeepModeling projects.

workshop

The Materials Project Workshop Curriculum