Alternatives and similar repositories for OM-TPS

Users that are interested in OM-TPS are comparing it to the libraries listed below

• atomicarchitects / symphony
  [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation
  ☆28Updated 11 months ago
• rotskoff-group / thermodynamic-consistency
  ☆10Updated 2 years ago
• compsciencelab / torchmd-exp
  Implementation of Differentiable Molecular Simulations with torchMD.
  ☆16Updated 2 years ago
• luigibonati / deep-learning-slow-modes
  Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
  ☆21Updated last year
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆36Updated last year
• hsidky / srv
  ☆14Updated 5 years ago
• xuhuihuang / graphvampnets
  GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collectiv…
  ☆12Updated last year
• torchmd / torchmd-cg
  Example to fit parameters and run CG simulations using TorchMD and Schnet
  ☆47Updated 4 years ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• whitead / symd
  N-Dimensional MD engine with symmetry group constraints written in C
  ☆49Updated last year
• openmm / openmm-xtb
  OpenMM plugin to interface with XTB
  ☆19Updated 2 months ago
• ACEsuit / mace-jax
  Equivariant machine learning interatomic potentials in JAX.
  ☆83Updated this week
• nec-research / DIMOS
  DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations
  ☆30Updated 2 months ago
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆51Updated 2 years ago
• wwang2 / CoarseGrainingVAE
  Geometric super-resolution for molecular geometries
  ☆42Updated 3 years ago
• fabiannagel / schnax
  An implementation of SchNet in JAX and JAX-MD.
  ☆17Updated 3 years ago
• noegroup / bgmol
  Molecular mechanics systems and simulation data
  ☆19Updated last year
• mariogeiger / allegro-jax
  ☆22Updated 8 months ago
• RokasEl / simgen
  Zero Shot Molecular Generation via Similarity Kernels
  ☆28Updated 5 months ago
• mariogeiger / nequip-jax
  ☆23Updated 2 years ago
• ACEsuit / mace-layer
  Higher order equivariant graph neural networks for 3D point clouds
  ☆46Updated 2 years ago
• 20171130 / Equivariant-NN-Zoo
  A library for building equivariant neural networks and a zoo of implementations & examples.
  ☆31Updated 3 years ago
• chemle / emle-engine
  An engine for electrostatic ML embedding for multiscale modelling.
  ☆26Updated 3 weeks ago
• psipred / cgdms
  Differentiable molecular simulation of proteins with a coarse-grained potential
  ☆56Updated 10 months ago
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆62Updated 6 months ago
• ibayashi-hikaru / allegro-legato
  Robust NN MD simulator
  ☆21Updated 2 years ago
• bytedance / OpenMM-Python-Force
  Run OpenMM with forces provided by any Python program
  ☆37Updated last year
• lab-cosmo / jax-pme
  Particle-mesh based calculations of long-range interactions in JAX
  ☆23Updated this week
• lab-cosmo / flashmd
  A universal ML model to predict molecular dynamics trajectories with long time steps
  ☆34Updated last week
• atomicarchitects / nequix
  [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)
  ☆64Updated this week