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
  ☆29Updated last month
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 3 years ago
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆59Updated 4 months ago
• OMaraLab / polyconstruct
  A Python library for constructing polymer topologies and coordinates
  ☆17Updated 3 months ago
• ASK-Berkeley / MLFF-distill
  [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …
  ☆21Updated 8 months ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆45Updated 6 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆56Updated 10 months ago
• SimonBoothroyd / absolv
  Absolute solvation free energy calculations with OpenFF and OpenMM
  ☆25Updated last year
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆25Updated 3 months ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆21Updated 5 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆55Updated 2 weeks ago
• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆39Updated 3 weeks ago
• isayevlab / aimnetcentral
  AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations
  ☆45Updated last week
• compsciencelab / torchmd-exp
  Implementation of Differentiable Molecular Simulations with torchMD.
  ☆15Updated 2 years ago
• raghurama123 / qm9pack
  A Python package for data-mining the QM9 dataset
  ☆20Updated 9 months ago
• shin1koda / dmf
  A Python implementation of the direct MaxFlux method for transition state search
  ☆34Updated 3 weeks ago
• duartegroup / metallicious
  ☆19Updated last week
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆38Updated last year
• FeNNol-tools / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆77Updated last week
• metatensor / metatomic
  Atomistic machine learning models you can use everywhere for everything
  ☆32Updated this week
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆32Updated last year
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆65Updated 2 weeks ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆34Updated 3 years ago
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆71Updated this week
• uiocompcat / tmQMg
  Repository for the tmQMg dataset files and analysis scripts.
  ☆14Updated last month
• 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
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆46Updated 2 years ago
• chemle / emle-engine
  An engine for electrostatic ML embedding for multiscale modelling.
  ☆25Updated 2 weeks ago
• valence-labs / OpenQDC
  Repository of Quantum Datasets Publicly Available
  ☆54Updated 6 months ago