Alternatives and similar repositories for mdstep

Users that are interested in mdstep are comparing it to the libraries listed below

• souyakuchan / LLM_DD_Challenge
  Dashboard for LLM Drug Discovery Challenge.
  ☆13Updated last year
• MasatakaYm / Molecular-Simulation
  分子シミュレーションの理論や関連するトピックをまとめたノート
  ☆25Updated last year
• hidt4 / python-compchem-book
  『Pythonで動かしてはじめる量子化学計算』（コロナ社，2024）
  ☆16Updated last year
• yoshida-lab / MTL_ChiParameter
  Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters
  ☆16Updated last year
• kanojikajino / ml4chem
  「機械学習による分子最適化」のサポートページ
  ☆12Updated last year
• Kitaolab / PaCS-Toolkit
  PaCS-Toolkit: Optimized software utilities for PaCS-MD and following analysis
  ☆19Updated 3 months ago
• resnant / dmol-book-japanese
  Japanese translation of "Deep learning for molecules and materials book"
  ☆16Updated 2 years ago
• kaityo256 / md2019
  分子動力学法の理論と実装(集中講義ノート)
  ☆30Updated last month
• Mjolnir-MD / Mjolnir
  general purpose coarse-grained molecular dynamics simulation package
  ☆33Updated 2 years ago
• chuiyang / atom-based_uncertainty_model
  ☆11Updated 9 months ago
• cbi-society / cheminfo_tutorial_20241028_pub
  ☆38Updated 8 months ago
• hkaneko1985 / dcekit
  DCEKit (Data Chemical Engineering toolKit)
  ☆68Updated 8 months ago
• simongravelle / PEGgenerator
  Generate PEG topology for GROMACS and LAMMPS
  ☆22Updated 10 months ago
• jensengroup / xyz2mol_tm
  xyz2mol for transition metal complexes.
  ☆12Updated 4 months ago
• elix-tech / kmol
  kMoL is a machine learning library for drug discovery and life sciences, with federated learning capabilities.
  ☆51Updated 4 months ago
• matlantis-pfcc / matlantis-contrib
  ☆44Updated 3 weeks ago
• toshikiochiai / NPVAE
  ☆23Updated last year
• genesis-release-r-ccs / genesis
  Source, test set, and document for Molecular Dynamics software, GENESIS.
  ☆33Updated 5 months ago
• molecule-generator-collection / QCforever
  ☆23Updated 2 months ago
• ShintaroMinami / GCNdesign
  Neural network model for prediction of amino-acid sequence from a protein backbone structure
  ☆24Updated 4 months ago
• ohuelab / MMGX
  MMGX: Multiple Molecular Graph eXplainable Discovery
  ☆18Updated 3 weeks ago
• noinil / genesis_cg_tool
  Prepare topology and coordinate file for CG models in Genesis.
  ☆11Updated 2 weeks ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆41Updated 2 weeks ago
• shin1koda / dmf
  A Python implementation of the direct MaxFlux method for transition state search
  ☆31Updated 10 months ago
• shunsakuraba / fepsuite
  Software package for FEP
  ☆18Updated 11 months ago
• matlantis-pfcc / atomistic-simulation-tutorial
  Atomistic simulation hands on tutorial on Matlantis
  ☆49Updated last month
• tsudalab / ChemGE
  Population-based De Novo Molecule Generation, Using Grammatical Evolution
  ☆41Updated 4 years ago
• panwarp / PyL3dMD
  PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package
  ☆30Updated last year
• hkaneko1985 / python_data_analysis_ohmsha
  「化学のためのPythonによるデータ解析・機械学習入門」サンプルプログラム
  ☆59Updated 4 months ago
• openforcefield / smirnoff-plugins
  Plugins to enable using custom functional forms in SMIRNOFF based force fields
  ☆11Updated 3 weeks ago