Alternatives and similar repositories for SpookyNet

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

• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated last year
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆80Updated 2 years ago
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆64Updated 3 years 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…
  ☆27Updated 5 years ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆47Updated last month
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆114Updated 3 weeks ago
• imagdau / aseMolec
  ☆26Updated last month
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆59Updated last month
• pfnet-research / charge_transfer_nnp
  Graph neural network potential with charge transfer
  ☆35Updated 3 years ago
• zadorlab / sella
  A Python software package for saddle point optimization and minimization of atomic systems.
  ☆108Updated 8 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆40Updated 5 months ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆99Updated 2 weeks ago
• BingqingCheng / cace
  ☆82Updated 3 weeks ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆55Updated last year
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆47Updated 9 months ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated 3 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆97Updated this week
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆18Updated 2 years ago
• AIforGreatGood / charge3net
  Higher-order equivariant neural networks for charge density prediction in materials
  ☆59Updated 4 months ago
• kaist-amsg / Composition-Conditioned-Crystal-GAN
  Composition-Conditioned Crystal GAN pytorch code
  ☆43Updated 3 years ago
• MDIL-SNU / G-metaD
  Metadynamics code on the G-space.
  ☆15Updated 3 years ago
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆62Updated last month
• gomes-lab / Mat2Spec
  ☆28Updated 3 years ago
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆36Updated 3 months ago
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆105Updated last week
• txie-93 / gdynet
  Unsupervised learning of atomic scale dynamics from molecular dynamics.
  ☆81Updated 3 years ago
• zhaoqy1996 / YARP
  ☆46Updated 3 years ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆19Updated last year
• mir-group / pair_nequip
  Deprecated - see `pair_nequip_allegro`
  ☆44Updated 2 months ago
• ASK-Berkeley / EScAIP
  [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
  ☆51Updated 4 months ago