Alternatives and similar repositories for distopia

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

• shirtsgroup / physical_validation
  Physical validation of molecular simulations
  ☆56Updated last month
• openforcefield / openff-nagl
  OpenFF NAGL
  ☆17Updated 2 weeks ago
• OpenFreeEnergy / alchemiscale
  a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home
  ☆29Updated last week
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆23Updated last year
• lukasturcani / moldoc
  Make better chemistry documentation!
  ☆15Updated 9 months ago
• OpenFreeEnergy / cinnabar
  Package for consistent reporting of relative free energy results
  ☆39Updated this week
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago
• SimonBoothroyd / smee
  Differentiably evaluate energies using SMIRNOFF force fields
  ☆17Updated 8 months ago
• bio-phys / asyncmd
  asyncmd is a library to write concurrent code to run and analyze molecular dynamics simulations using pythons async/await syntax. Computa…
  ☆18Updated 2 weeks ago
• openforcefield / openff-interchange
  A project (and object) for storing, manipulating, and converting molecular mechanics data.
  ☆79Updated this week
• OpenFreeEnergy / feflow
  Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
  ☆14Updated this week
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated last week
• selimsami / qforce
  ☆60Updated last month
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• rinikerlab / DASH-tree
  Partial Charge assignment for Molecular Dynamics
  ☆21Updated last month
• chemle / emle-engine
  An engine for electrostatic ML embedding for multiscale modelling.
  ☆24Updated 3 weeks ago
• openforcefield / qca-dataset-submission
  Data generation and submission scripts for the QCArchive ecosystem.
  ☆35Updated this week
• RokasEl / simgen
  Zero Shot Molecular Generation via Similarity Kernels
  ☆23Updated last week
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆54Updated this week
• GilsonLabUCSD / pAPRika
  Advanced toolkit for binding free energy calculations
  ☆33Updated this week
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆63Updated this week
• whitead / ternviz
  ☆11Updated last year
• MDAnalysis / solvation-analysis
  A comprehensive tool for analyzing liquid solvation structure.
  ☆54Updated last month
• openforcefield / openff-recharge
  An automated framework for generating optimized partial charges for molecules
  ☆38Updated last week
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆38Updated 2 years ago
• openforcefield / smirnoff-plugins
  Plugins to enable using custom functional forms in SMIRNOFF based force fields
  ☆11Updated this week
• JMorado / ParaMol
  A Package for Parametrization of Molecular Mechanics Force Fields
  ☆33Updated 2 years ago
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆45Updated last month
• OpenFreeEnergy / gufe
  core data models of the Open Free Energy ecosystem
  ☆37Updated last week
• openmm / openmm-xtb
  OpenMM plugin to interface with XTB
  ☆16Updated 6 months ago