Alternatives and similar repositories for byteff

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

• rinikerlab / GNNImplicitSolvent
  Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
  ☆43Updated 2 months ago
• isayevlab / aimnetcentral
  ☆31Updated 3 weeks ago
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆105Updated last week
• Exscientia / physicsml
  A package for all physics based/related models
  ☆52Updated 10 months ago
• isayevlab / AIMNet2
  ☆143Updated 10 months ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆67Updated 4 months ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆71Updated 2 years ago
• NNairIITK / Enhanced_Sampling_Methods_Tutorials
  Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..
  ☆48Updated 4 years ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆40Updated 5 months ago
• dptech-corp / Uni-pKa
  The official repository of Uni-pKa
  ☆63Updated 3 months ago
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆62Updated 10 months ago
• samuelymei / freeenergy
  ☆41Updated this week
• JingHuangLab / openmm_deepmd_plugin
  ☆22Updated 3 weeks ago
• invemichele / masterclass-22-03
  Repository of the data for PLUMED Masterclass 22.3
  ☆14Updated last year
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆114Updated 3 weeks ago
• lcmd-epfl / EquiReact
  Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…
  ☆23Updated 2 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated this week
• RowleyGroup / NNP-MM
  Scripts to interface TorchANI NNP with NAMD
  ☆31Updated last year
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆59Updated last month
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆43Updated last year
• ccdc-opensource / csd-python-api-scripts
  Example scripts using the CSD Python API
  ☆73Updated 2 weeks ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆37Updated 2 years ago
• bioexcel / gromacs-2022-cp2k-tutorial
  Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface
  ☆35Updated 3 years ago
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 2 years ago
• cuitaoyong / GPIP
  ☆18Updated 11 months ago
• PEJpOhno / SMiPoly
  rule-based virtual polymer library generator
  ☆40Updated 2 weeks ago
• luigibonati / deep-learning-slow-modes
  Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
  ☆20Updated last year
• IBM / trajcast
  TrajCast: Force-Free MD Through Autoregressive Equivariant Networks
  ☆54Updated 2 months ago
• hutchisonlab / QupKake
  Machine Learning model for molecular micro-pKa prediction
  ☆42Updated 9 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆49Updated last week