Alternatives and similar repositories for allegro-legato

Users that are interested in allegro-legato are comparing it to the libraries listed below

• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆35Updated 7 months ago
• mariogeiger / nequip-jax
  ☆23Updated last year
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆44Updated last month
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆19Updated 2 years ago
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆32Updated last year
• ACEsuit / mace-jax
  Equivariant machine learning interatomic potentials in JAX.
  ☆74Updated 3 months ago
• mir-group / nequip-input-files
  Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…
  ☆13Updated last month
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆39Updated 2 years ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆77Updated 3 years ago
• fonsecag / FFAST
  ☆12Updated 4 months ago
• ASK-Berkeley / MLFF-distill
  [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …
  ☆18Updated 3 months ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆26Updated 2 years ago
• MaxH1996 / PaiNN-in-PyG
  Implementing PaiNN in Pytorch Geometric
  ☆14Updated 3 years ago
• ASK-Berkeley / StABlE-Training
  [TMLR 2025] Stability-Aware Training of Machine Learning Force Fields with Differentiable Boltzmann Estimators
  ☆14Updated 5 months ago
• RokasEl / simgen
  Zero Shot Molecular Generation via Similarity Kernels
  ☆23Updated 2 months ago
• thomasple / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆57Updated this week
• eltonpan / zeosyn_gen
  DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning
  ☆13Updated 2 months ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆48Updated 10 months ago
• mariogeiger / allegro-jax
  ☆22Updated 2 months ago
• 20171130 / Equivariant-NN-Zoo
  A library for building equivariant neural networks and a zoo of implementations & examples.
  ☆32Updated 2 years ago
• zhantaochen / phonondos_e3nn
  Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"
  ☆27Updated 3 years ago
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆41Updated last year
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated last year
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆59Updated 2 months ago
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆42Updated last week
• ASK-Berkeley / EScAIP
  [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
  ☆52Updated 4 months ago
• zhenpengyao / Supramolecular_VAE
  ☆32Updated 4 years ago
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆29Updated 8 months ago
• tummfm / jax-dimenet
  Jax / Haiku implementation of DimeNet++.
  ☆18Updated 3 years ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆80Updated 2 years ago