Alternatives and similar repositories for emle-engine

Users that are interested in emle-engine are comparing it to the libraries listed below

• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆42Updated 3 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• OMaraLab / polyconstruct
  A Python library for constructing polymer topologies and coordinates
  ☆18Updated 4 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆72Updated 2 weeks ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated 2 weeks ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆41Updated last week
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆39Updated last month
• OpenFreeEnergy / alchemiscale
  a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
  ☆33Updated this week
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆47Updated 4 years ago
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆25Updated this week
• FeNNol-tools / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆81Updated last month
• alejandrosantanabonilla / pysoftk
  Python program for modelling and simulating polymers.
  ☆39Updated last month
• 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
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆56Updated 3 weeks ago
• choderalab / espaloma-charge
  Standalone charge assignment from Espaloma framework.
  ☆46Updated 4 months ago
• RagnarB83 / ash
  ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…
  ☆99Updated last week
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆32Updated 3 years ago
• IBM / trajcast
  TrajCast: Force-Free MD Through Autoregressive Equivariant Networks
  ☆60Updated 4 months ago
• graeter-group / grappa
  A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM
  ☆59Updated 2 weeks ago
• openforcefield / openff-nagl
  OpenFF NAGL
  ☆19Updated this week
• craabreu / ufedmm
  Unified Free Energy Dynamics (UFED) simulations with OpenMM
  ☆35Updated 5 months ago
• isayevlab / aimnetcentral
  AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations
  ☆63Updated this week
• choderalab / modelforge
  Infrastructure to implement and train NNPs
  ☆23Updated 2 weeks ago
• TinkerTools / poltype2
  Poltype 2: Automated Parameterization for AMOEBA
  ☆51Updated 3 weeks ago
• lab-cosmo / flashmd
  A universal ML model to predict molecular dynamics trajectories with long time steps
  ☆34Updated 2 weeks ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆58Updated this week
• torchmd / torchmd-net-legacy
  TorchMD-NET. This is a simple code to train Schnet using pytorch-lighthing.
  ☆11Updated 4 years ago
• Exscientia / physicsml
  A package for all physics based/related models
  ☆54Updated last year
• luigibonati / deep-learning-slow-modes
  Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
  ☆21Updated last year