Alternatives and similar repositories for modelforge:

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

• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆23Updated 2 weeks ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 2 years ago
• graeter-group / grappa
  A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
  ☆39Updated 3 weeks ago
• RokasEl / simgen
  Zero Shot Molecular Generation via Similarity Kernels
  ☆19Updated 3 months ago
• thomasple / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆40Updated 2 months ago
• openmm / openmm-xtb
  OpenMM plugin to interface with XTB
  ☆16Updated 2 months ago
• rinikerlab / DASH-tree
  Partial Charge assignment for Molecular Dynamics
  ☆19Updated 2 months ago
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆22Updated 8 months 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…
  ☆53Updated 11 months ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆45Updated 3 years ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated this week
• OpenFreeEnergy / alchemiscale
  a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
  ☆27Updated last week
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆36Updated 2 years ago
• SimonBoothroyd / smee
  Differentiably evaluate energies using SMIRNOFF force fields
  ☆16Updated 4 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆26Updated last year
• openforcefield / openff-nagl
  OpenFF NAGL
  ☆16Updated 2 weeks ago
• atomistic-machine-learning / field_schnet
  ☆19Updated 2 years ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆23Updated 4 years ago
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆52Updated 3 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• raghurama123 / qm9pack
  A Python package for data-mining the QM9 dataset
  ☆17Updated last month
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆49Updated 3 weeks 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 3 years ago
• uiocompcat / tmQMg
  Repository for the tmQMg dataset files and analysis scripts.
  ☆13Updated last month
• iribirii / smiles2svg
  ☆26Updated last year
• zubatyuk / aimnet2
  AIMNet2: Fast, accurate and transferable neural network interatomic potential
  ☆18Updated 6 months ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆39Updated 9 months ago
• Honza-R / NCIAtlas
  Computational chemistry benchmark data sets for non-covalent interactions
  ☆28Updated 3 months ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆21Updated 5 months ago