Alternatives and similar repositories for SpookyNet

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

• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆87Updated 2 years ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆49Updated 2 years ago
• imagdau / aseMolec
  ☆32Updated 4 months ago
• AIforGreatGood / charge3net
  [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials
  ☆71Updated 11 months ago
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆68Updated 3 years ago
• ACEsuit / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆51Updated last week
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 9 months ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆59Updated 4 months ago
• vldgroup / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆119Updated last month
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆114Updated 2 weeks ago
• BingqingCheng / ab-initio-thermodynamics-of-water
  “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…
  ☆31Updated 5 years ago
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆39Updated 2 months ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆63Updated 10 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆59Updated last year
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆70Updated this week
• lanl / PYSEQM
  an interface to semi-empirical quantum chemistry methods implemented with pytorch
  ☆72Updated last week
• BingqingCheng / cace
  ☆117Updated 3 weeks ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆129Updated 2 weeks ago
• tjz21 / DFT_PIB_Code
  Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
  ☆78Updated 3 months ago
• virtualzx-nad / geodesic-interpolate
  Interpolation of molecular geometries through geodesics in redundant internal coordinate hyperspace for complex transformations
  ☆65Updated 11 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆63Updated 2 months ago
• zhaoqy1996 / YARP
  ☆52Updated 3 years ago
• txie-93 / gdynet
  Unsupervised learning of atomic scale dynamics from molecular dynamics.
  ☆85Updated 4 years ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆134Updated last week
• pfnet-research / charge_transfer_nnp
  Graph neural network potential with charge transfer
  ☆37Updated 3 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆55Updated 2 weeks ago
• metatensor / featomic
  Computing representations for atomistic machine learning
  ☆75Updated last week
• ASK-Berkeley / MLFF-distill
  [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …
  ☆21Updated 9 months ago
• nityasagarjena / PaiNN-model
  This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
  ☆24Updated 3 years ago
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆52Updated last week