whitead / symd

Related projects ⓘ

Alternatives and complementary repositories for symd

• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆42Updated 2 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆43Updated last week
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆28Updated 2 years ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆36Updated last year
• selimsami / qforce
  ☆57Updated this week
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆30Updated 8 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆40Updated 2 weeks ago
• openmm / openmm-ml
  High level API for using machine learning models in OpenMM simulations
  ☆82Updated 3 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…
  ☆51Updated 6 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆39Updated 2 weeks ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆20Updated this week
• andysim / helpme
  helPME: an efficient library for particle mesh Ewald
  ☆27Updated 2 years ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆48Updated 2 months ago
• qcscine / sparrow
  ☆79Updated 2 months ago
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆21Updated 3 months ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆32Updated 2 years ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆24Updated 11 months ago
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆31Updated 2 weeks ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆17Updated 4 years ago
• mdpoleto / tupa
  TUPÃ was developed to analyze electric field properties in molecular simulations
  ☆20Updated 6 months ago
• openmm / NNPOps
  High-performance operations for neural network potentials
  ☆83Updated 4 months ago
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆45Updated this week
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆24Updated 7 months ago
• atomistic-machine-learning / field_schnet
  ☆19Updated 2 years ago
• qcscine / chemoton
  ☆44Updated 2 months ago
• openmm / openmm-plumed
  OpenMM plugin to interface with PLUMED
  ☆59Updated last week
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆33Updated 3 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆24Updated 10 months ago
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆38Updated last month
• openforcefield / openff-evaluator
  A physical property evaluation toolkit from the Open Forcefield Consortium.
  ☆55Updated this week