Darker1095

Darker1095's Stars

• huggingface/transformers

  🤗 Transformers: State-of-the-art Machine Learning for Pytorch, TensorFlow, and JAX.

  Language:Python134k1.1k16k26.9k

• Miraclelucy/dive_into_deep_learning

  ✔️李沐 【动手学深度学习】课程学习笔记：使用pycharm编程，基于pytorch框架实现。

  Language:Python2.5k198458

• hastagAB/Awesome-Python-Scripts

  A Curated list of Awesome Python Scripts that Automate Stuffs.

  Language:Python2.1k3731724

• psi4/psi4

  Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

  Language:C++967641.3k447

• brucefan1983/Molecular-Dynamics-Simulation

  Sample codes for my book on molecular dynamics simulation

  Language:Jupyter Notebook17710153

• paduagroup/fftool

  Tool to build force field input files for molecular simulation

  Language:Python147141158

• CambridgeMolecularEngineering/chemdataextractor2

  ChemDataExtractor Version 2.0

  Language:HTML13045131

• Andrew-S-Rosen/QMOF

  The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.

  Language:Python12663025

• hspark1212/MOFTransformer

  Universal Transfer Learning in Porous Materials, including MOFs.

  Language:Python8553712

• dwsideriusNIST/LAMMPS_Examples

  Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models

  Language:Python814325

• 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:Python532108

• orlandoacevedo/IL

  Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)

  516328

• hspark1212/MOFreinforce

  A Reinforcement Framework for Inverse Design of MOFs

  Language:Python24163

• omoultosEthTuDelft/OCTP

  On-the-fly calculation of Transport Properties

  Language:C++220165

• panwarp/PyL3dMD

  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package

  Language:Python22108

• snurr-group/gRASPA

  GPU Monte Carlo Simulation Code with a taste of RASPA

  Language:C++212105

• simongravelle/atb2lammps

  Convert files from the ATB repository to LAMMPS format

  Language:Python16215

• yuxiangwang321/DensityCalculator

  A TCL code for the calculation of mass/number density of a system.

  Language:Tcl15117

• lsmo-epfl/aiida-raspa

  The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net

  Language:Python111258

• diegonti/VASP-MXenes

  Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.

  Language:Python10101

• YYYYYunsen/Umbella_Sampling_code

  Data and script of Umbrella Sampling for molecular transmembrane

  Language:Shell104

• haoyuanchen/RASPA-tools

  A collection of tools I created related to the molecular simulations package RASPA.

  Language:C8014

• giribio/VMDscripts

  VMD Tcl language scripts of molecular dynamics modeling, analyzing, and visualization.

  Language:Tcl6108

• hspark1212/fast-grid

  fast voxel grid calculation

  Language:Python6200

• jsdvos/SupportingInformation_ReDD-COFFEE_2023

  Relevant input files and computational data which generated the results of the ReDD-COFFEE database

  Language:DIGITAL Command Language5

• plumed/masterclass-21-1

  Repository of the data for PLUMED Masterclass 21.1

  Language:Jupyter Notebook5702

• davidtangGT/MOF-Features

  Language:Jupyter Notebook41

• YYYYYunsen/MembPy

  A versatile tool to investigate membrane

  Language:Python41

• SoftwareImpacts/SIMPAC-2024-87

  Language:Python3001

• mtap-research/simulation-input-files-that-works

  Repository of simulation input files that works

  Language:AMPL2110