Alternatives and similar repositories for symd:

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

• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆36Updated 2 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆29Updated 2 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆47Updated this week
• selimsami / qforce
  ☆57Updated 3 months ago
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆56Updated last week
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆48Updated last month
• qcscine / chemoton
  ☆45Updated 5 months ago
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆43Updated 3 years ago
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆95Updated 7 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆37Updated 6 months ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆50Updated 3 weeks ago
• z-gong / openmm-velocityVerlet
  OpenMM plugin for simulating electrochemical systems
  ☆15Updated 4 months ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆89Updated 6 months ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆17Updated 5 years ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆22Updated this week
• qcscine / sparrow
  ☆83Updated 5 months ago
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆31Updated 11 months ago
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆28Updated 2 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆42Updated this week
• hsidky / srv
  ☆15Updated 4 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆25Updated last year
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆34Updated last year
• patonlab / pyQRC
  Quick Reaction Coordinate using Python
  ☆38Updated 7 months ago
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆40Updated 2 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…
  ☆66Updated this week
• MDAnalysis / MDAPackmol
  MDAnalysis wrapper around Packmol
  ☆29Updated last year
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆25Updated last year
• 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…
  ☆52Updated 9 months ago
• atomistic-machine-learning / field_schnet
  ☆19Updated 2 years ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆36Updated 2 years ago