Alternatives and similar repositories for physicsml

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

• ACEsuit / mace-off
  MACE-OFF23 models
  ☆42Updated 6 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆70Updated last week
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆109Updated last month
• rinikerlab / GNNImplicitSolvent
  Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations
  ☆44Updated 3 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆51Updated 2 weeks ago
• isayevlab / aimnetcentral
  ☆36Updated 3 weeks ago
• essex-lab / grand
  A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
  ☆72Updated 2 years ago
• isayevlab / AIMNet2
  ☆147Updated 11 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆59Updated this week
• hklem / QMzyme
  QM-based enzyme model generation and validation.
  ☆14Updated 11 months ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆38Updated 2 years ago
• delemottelab / string-method-swarms-trajectories
  A python implementation of the string method with swarms of trajectories using GROMACS
  ☆18Updated 2 years ago
• IBM / trajcast
  TrajCast: Force-Free MD Through Autoregressive Equivariant Networks
  ☆55Updated 3 months ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated 2 months ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated 5 months ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆19Updated last year
• craabreu / ufedmm
  Unified Free Energy Dynamics (UFED) simulations with OpenMM
  ☆34Updated this week
• patonlab / DBSTEP
  DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …
  ☆55Updated 9 months ago
• wutobias / r2z
  A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…
  ☆15Updated 2 years ago
• fjclark / red
  Robust Equilibration Detection
  ☆24Updated 3 months ago
• icomse / 3rd_workshop_advanced_sampling
  Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling
  ☆41Updated 2 years ago
• josejimenezluna / delfta
  Δ-QML for medicinal chemistry
  ☆102Updated 3 months ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆68Updated 5 months ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆119Updated last month
• 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 3 weeks 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
• Ramprasad-Group / PSP
  PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.
  ☆43Updated last year
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆101Updated last year
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆45Updated last year
• tiwarylab / RAVE
  Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)
  ☆43Updated 5 years ago