Alternatives and similar repositories for modelforge

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

• chemle / emle-engine
  An engine for electrostatic ML embedding for multiscale modelling.
  ☆26Updated 3 weeks ago
• openmm / openmm-xtb
  OpenMM plugin to interface with XTB
  ☆19Updated 3 months ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• OpenFreeEnergy / alchemiscale
  a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
  ☆33Updated 3 weeks ago
• FeNNol-tools / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆81Updated last month
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated 2 weeks ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆47Updated 4 years ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 6 years ago
• rinikerlab / Ensembler
  Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…
  ☆55Updated last year
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆58Updated last week
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆39Updated last month
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆25Updated 4 months ago
• RokasEl / simgen
  Zero Shot Molecular Generation via Similarity Kernels
  ☆28Updated 5 months ago
• atomistic-machine-learning / field_schnet
  ☆23Updated 3 years ago
• openforcefield / openff-nagl
  OpenFF NAGL
  ☆19Updated this week
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆39Updated last month
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆42Updated 3 years ago
• OMaraLab / polyconstruct
  A Python library for constructing polymer topologies and coordinates
  ☆18Updated 4 months ago
• atomistic-ml / ani-1xnr
  Machine learning interatomic potential for condensed-phase reactive chemistry
  ☆21Updated last year
• graeter-group / grappa
  A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
  ☆59Updated 2 weeks ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆45Updated this week
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆62Updated 6 months ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆41Updated last week
• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆57Updated last month
• lab-cosmo / flashmd
  A universal ML model to predict molecular dynamics trajectories with long time steps
  ☆34Updated 2 weeks ago
• lab-cosmo / jax-pme
  Particle-mesh based calculations of long-range interactions in JAX
  ☆23Updated last week
• rinikerlab / DASH-tree
  Partial Charge assignment for Molecular Dynamics
  ☆23Updated last month
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆105Updated last year
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆72Updated 2 weeks ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆54Updated last year