Alternatives and similar repositories for pymm

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

• resnant / dmol-book-japanese
  Japanese translation of "Deep learning for molecules and materials book"
  ☆16Updated 3 years ago
• 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）
  ☆24Updated last year
• kaityo256 / mdstep
  分子動力学法ステップ・バイ・ステップ
  ☆17Updated 6 years ago
• souyakuchan / LLM_DD_Challenge
  Dashboard for LLM Drug Discovery Challenge.
  ☆13Updated 2 years ago
• tsudalab / fmqa
  A trainable Binary Quadratic Model (BQM) as a Factorization Machine (FM)
  ☆25Updated 2 years ago
• cbi-society / cheminfo_tutorial_20241028_pub
  ☆40Updated 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
  ☆27Updated 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 2 years ago
• elix-tech / kmol
  kMoL is a machine learning library for drug discovery and life sciences, with federated learning capabilities.
  ☆61Updated 11 months ago
• ShintaroMinami / GCNdesign
  Neural network model for prediction of amino-acid sequence from a protein backbone structure
  ☆25Updated 11 months ago
• Kitaolab / PaCS-Toolkit
  PaCS-Toolkit: Optimized software utilities for PaCS-MD and following analysis
  ☆22Updated last month
• yoshida-lab / MTL_ChiParameter
  Sample code for "Predicting polymer-solvent miscibility using machine-learned Flory-Huggins interaction parameters
  ☆17Updated last year
• kaityo256 / md2019
  分子動力学法の理論と実装(集中講義ノート)
  ☆31Updated 8 months ago
• matlantis / matlantis-contrib
  ☆46Updated last month
• wiederm / endstate_correction
  Endstate corrections from MM to QML potential
  ☆14Updated last year
• t- / acpype
  Automatically exported from code.google.com/p/acpype
  ☆12Updated 10 years ago
• aoterodelaroza / pepconf
  Benchmark and reference set for conformational energies in peptides
  ☆12Updated 7 years ago
• biotite-dev / hydride
  Adding hydrogens to molecular models
  ☆55Updated 2 months ago
• Eigenstate / psfgen
  NAMD's psfgen + Python improvements
  ☆16Updated last year
• choderalab / automatic-equilibration-detection
  Automatic detection of equilibrated regions of molecular simulations
  ☆17Updated 9 years ago
• shunsakuraba / fepsuite
  Software package for FEP
  ☆22Updated this week
• Mjolnir-MD / Mjolnir
  general purpose coarse-grained molecular dynamics simulation package
  ☆35Updated 3 years ago
• ohuelab / PairMap
  PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…
  ☆16Updated 3 months ago
• pfnet-research / charge_transfer_nnp
  Graph neural network potential with charge transfer
  ☆37Updated 3 years ago
• keisukefukuda / mpienv
  MPI environment selector
  ☆15Updated 6 years ago
• andrrizzi / tfep-revisited-2021
  Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…
  ☆13Updated 4 years ago
• transferable-samplers / transferable-samplers
  A repo for transferable sampling of molecular systems
  ☆36Updated last month
• mjrs33 / paper
  ☆27Updated 3 years ago
• pfnet-research / torch-dftd
  pytorch implementation of dftd2 & dftd3 (not actively maintained)
  ☆91Updated 3 weeks ago
• BrooksResearchGroup-UM / FastMBAR
  A fast solver for large scale MBAR/UWHAM equations
  ☆40Updated last year