FireniceCao

FireniceCao's Stars

• jupyter/notebook

  Jupyter Interactive Notebook

  Language:Jupyter Notebook11.7k3264.9k5k

• openforcefield/openff-toolkit

  The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

  Language:Python3183789992

• mzjb/DeepH-pack

  Deep neural networks for density functional theory Hamiltonian.

  Language:Python24075151

• deepmodeling/dpdata

  A Python package for manipulating atomistic data of software in computational science

  Language:Python2019104133

• QuantumBFS/SSSS

  "Deep Learning and Quantum Programming" Spring School @ Song Shan Lake

  Language:Jupyter Notebook17528256

• deepmodeling/abacus-develop

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

  Language:C++173112k134

• abacusmodeling/abacus-develop

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

  Language:C++1561393163

• xiyusullos/ml_exercise

  西瓜书，课后习题

  Language:Python1292140

• mxy493/CUGCS

  **地质大学（武汉）计算机科学与技术-资料汇总

  Language:C++1133330

• GiggleLiu/marburg

  physics meets neural networks

  Language:Jupyter Notebook9410334

• XieQi2015/F-Conv

  Code of TPAMI 2022

  Language:Python71427

• hernanchavezthielemann/GRO2LAM

  Gromacs to Lammps simulation converter

  Language:Python6862718

• HopTB/HopTB.jl

  Tight-binding package written in Julia

  Language:Julia53488

• Tingliangstu/Lammps_tools

  Some scripting tools used for lammps input or output

  Language:MATLAB523023

• zhenxingwang/lammps-conp

  Constant potential method in LAMMPS

  Language:C++4591828

• ladisk/pyEMA

  Experimental and operational modal analysis

  Language:Jupyter Notebook42112125

• ladisk/pyidi

  Python Image Displacement Identification

  Language:Jupyter Notebook27111918

• bitsoal/VASP_HTC_framework

  High-throughput calculation framework for VASP

  Language:Python23426

• wenbowu-geo/SEM_DSM_hybrid

  Language:C204211

• GCaptainNemo/Electronegativity-Under-Pressure

  This repo provides code and data to reproduce the results in the paper for "Electron Transfer Rules of Minerals under Pressure informed by Machine Learning".

  Language:Python10200

• wangleiphy/wangleiphy.github.io

  Language:HTML10500

• AndySAnker/ML-MotEx

  Code for Machine Learning based Motif Extractor. A tool to extract motifs from numerous fits using explainable machine learning.

  Language:Jupyter Notebook7202

• freitas-rodrigo/CrystallizationMechanismsFromML

  Collection of custom code and script accompanying the journal publication.

  Language:Python6102

• rongwang-fudan/OSCAR_Agriculture_Global

  Language:Python6102

• Hop-developers/Hop.jl

  Hop.jl has been renamed to HopTB.jl and moved to https://github.com/HopTB/HopTB.jl

  Language:Julia5100

• fermiflow/FermiFlow

  Ab-initio simulation of interacting fermions with equivariant normalizing flow.

  Language:Jupyter Notebook4000

• ladisk/MorletWaveModal

  Language:Python4401

• mbdavies13/IcePic

  Language:Python2200

• FHedin/mc_LJ

  C program for MC simulations applied to Lennard Jones clusters only.

  Language:C1302

• jokerxy624/membrane

  Language:Python110