hityingph

hityingph's Stars

• mlabonne/llm-course

  Course to get into Large Language Models (LLMs) with roadmaps and Colab notebooks.

  Language:Jupyter Notebook49.1k480765.3k

• magic-wormhole/magic-wormhole

  get things from one computer to another, safely

  Language:Python21k219370673

• cxli233/FriendsDontLetFriends

  Friends don't let friends make certain types of data visualization - What are they and why are they bad.

  Language:R6.7k1218264

• FAIR-Chem/fairchem

  FAIR Chemistry's library of machine learning methods for chemistry

  Language:Python1k27298294

• google-deepmind/materials_discovery

  Language:Jupyter Notebook9744825158

• grimme-lab/xtb

  Semiempirical Extended Tight-Binding Program Package

  Language:Fortran64332559158

• CederGroupHub/chgnet

  Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov

  Language:Python29477077

• dftd4/dftd4

  Generally Applicable Atomic-Charge Dependent London Dispersion Correction

  Language:Fortran178811153

• SMTG-Bham/doped

  doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.

  Language:Python177135934

• leonardodalinky/fpsample

  Python efficient farthest point sampling (FPS) library. Compatible with numpy.

  Language:C++116376

• kyonofx/MDsim

  [TMLR 2023] Training and simulating MD with ML force fields

  Language:Python1125913

• lammpstutorials/lammpstutorials.github.io

  LAMMPS tutorials for both beginners and advanced users

  1104819

• tdep-developers/tdep

  The Temperature Dependent Effective Potentials (TDEP) code

  Language:Fortran7888127

• bjmorgan/kinisi

  A Python package for estimating diffusion properties from molecular dynamics simulations.

  Language:Python6553412

• BingqingCheng/cace

  Language:Python634313

• henriasv/lammps-logfile

  Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.

  Language:Python582118

• Jonsnow-willow/GPUMD-Wizard

  Material structure processing software based on ASE (Atomic Simulation Environment)

  Language:Jupyter Notebook50214

• jla-gardner/load-atoms

  ⚛ download and manipulate atomistic datasets

  Language:Python441324

• ilyes319/mace-tutorials

  Collection of tutorials to use the MACE machine learning force field.

  Language:Jupyter Notebook433111

• microsoft/MOFDiff

  Coarse-grained Diffusion for Metal-Organic Framework Design

  Language:Python42345

• FrictionTribologyEnigma/slippy

  A python 3.7 library for friction, lubrication and contact mechanics models

  Language:Python39629

• skelton-group/Phono3py-Power-Tools

  Tools for Phono(3)py power users.

  Language:Python33529

• Yangxinsix/curator

  A flexible workflow for on-the-fly learning of interatomic potential models.

  Language:Python27201

• GiovanniBussi/simplemd

  A simple Lennard-Jones molecular dynamics software

  Language:C++25306

• ASK-Berkeley/StABlE-Training

  [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators

  Language:Python13311

• nanotheorygroup/water_ice_nep

  Supplement files of paper "Thermodynamics of Water and Ice from a Fast and Scalable First-Principles Neuroevolution Potential"

  Language:Jupyter Notebook11102

• ecignoni/halex

  Hamiltonian Learning for Excited States

  Language:Python3310

• XJTU-ICP/mace_lammps_plugin

  Language:C++3101

• mcaroba/cl-MDS

  Cluster-based multidimensional scaling embedding tool for data visualization

  Language:Python2510

• shdchen/vasp_manager

  Automatically run VASP relaxation, static, bulk moduli, and elastic calculations

  Language:Python2001