Alternatives and similar repositories for simgen:

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

• grimme-lab / MindlessGen
  Mindless molecule generator in a Python package.
  ☆24Updated 3 weeks ago
• raghurama123 / qm9pack
  A Python package for data-mining the QM9 dataset
  ☆17Updated last month
• uiocompcat / tmQMg
  Repository for the tmQMg dataset files and analysis scripts.
  ☆13Updated last month
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆25Updated 2 months ago
• duartegroup / metallicious
  ☆17Updated 6 months ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆30Updated 2 years ago
• dftd4 / tad-dftd4
  PyTorch Autodiff DFT-D4 Implementation.
  ☆19Updated 2 weeks ago
• thomasple / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆40Updated last week
• Andrew-S-Rosen / xtb_ase
  A fully featured ASE calculator for xTB
  ☆18Updated 6 months ago
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆19Updated 2 years ago
• openmm / openmm-xtb
  OpenMM plugin to interface with XTB
  ☆16Updated 2 months ago
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics
  ☆56Updated this week
• AbramsGroup / HTPolyNet
  Development of High-Throughput Polymer Network Atomistic Simulation
  ☆21Updated 5 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• jthorton / de-forcefields
  Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules
  ☆22Updated 9 months ago
• chimie-paristech-CTM / TS-tools
  This is the repository corresponding to the TS-tools project.
  ☆22Updated last month
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆31Updated 3 months ago
• lcmd-epfl / cell2mol
  ☆26Updated this week
• Honza-R / NCIAtlas
  Computational chemistry benchmark data sets for non-covalent interactions
  ☆28Updated 3 months ago
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆44Updated 4 months ago
• cgrambow / ard_gsm
  Automated reaction discovery and dataset generation with the growing string method
  ☆20Updated 5 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆26Updated last year
• zubatyuk / aimnet2
  AIMNet2: Fast, accurate and transferable neural network interatomic potential
  ☆18Updated 6 months ago
• WilmerLab / mofun
  ☆22Updated 2 years ago
• atomistic-machine-learning / field_schnet
  ☆19Updated 2 years ago
• BlauGroup / HiPRGen
  ☆25Updated 6 months ago
• rinikerlab / DASH-tree
  Partial Charge assignment for Molecular Dynamics
  ☆19Updated 2 months ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆23Updated 4 years ago
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• isayevlab / aimnetcentral
  ☆17Updated 3 weeks ago