Alternatives and similar repositories for simgen

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

• lab-cosmo / flashmd
  A universal ML model to predict molecular dynamics trajectories with long time steps
  ☆21Updated 2 months ago
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆43Updated 3 weeks ago
• thomasple / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆57Updated 2 weeks ago
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆22Updated last year
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆51Updated 2 weeks ago
• compsciencelab / torchmd-exp
  Implementation of Differentiable Molecular Simulations with torchMD.
  ☆15Updated last year
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆42Updated 6 months ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆44Updated 2 months ago
• isayevlab / aimnetcentral
  ☆36Updated 3 weeks ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆22Updated 8 months ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆27Updated 2 years ago
• jhenin / Methods-for-enhanced-sampling-and-free-energy-calculations
  Enhanced sampling methods for molecular dynamics simulations
  ☆38Updated 2 years ago
• duartegroup / metallicious
  ☆17Updated 10 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆59Updated this week
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…
  ☆62Updated 2 weeks ago
• lab-cosmo / jax-pme
  Particle-mesh based calculations of long-range interactions in JAX
  ☆19Updated 6 months ago
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆20Updated last month
• valence-labs / OpenQDC
  Repository of Quantum Datasets Publicly Available
  ☆48Updated 2 months ago
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆24Updated 9 months ago
• atomistic-ml / ani-1xnr
  Machine learning interatomic potential for condensed-phase reactive chemistry
  ☆21Updated last year
• ASK-Berkeley / MLFF-distill
  [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …
  ☆19Updated 4 months ago
• openforcefield / openff-nagl
  OpenFF NAGL
  ☆17Updated this week
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆37Updated 3 years ago
• uiocompcat / tmQMg
  Repository for the tmQMg dataset files and analysis scripts.
  ☆14Updated last month
• craabreu / ufedmm
  Unified Free Energy Dynamics (UFED) simulations with OpenMM
  ☆34Updated this week
• chemle / emle-engine
  An engine for electrostatic ML embedding for multiscale modelling.
  ☆23Updated 2 weeks ago
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆89Updated last month
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆46Updated 8 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 3 years ago