Alternatives and similar repositories for lemat-genbench

Users that are interested in lemat-genbench are comparing it to the libraries listed below

• AIforGreatGood / charge3net
  [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials
  ☆71Updated 11 months ago
• eltonpan / zeosyn_gen
  DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, under proof)
  ☆25Updated last month
• ASK-Berkeley / EScAIP
  [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
  ☆58Updated 4 months ago
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆39Updated last year
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆40Updated last year
• atomicarchitects / DeNS
  [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields
  ☆40Updated last year
• zhenpengyao / Supramolecular_VAE
  ☆35Updated 4 months ago
• lamalab-org / MatText
  Text-based modeling of materials.
  ☆34Updated 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.
  ☆19Updated 3 years ago
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆74Updated 8 months ago
• txie-93 / polymernet
  ☆24Updated 3 years ago
• AC-BO-Hackathon / ac-bo-hackathon.github.io
  ☆10Updated 8 months ago
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆51Updated 2 years ago
• AdeeshKolluru / AdsorbDiff
  [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion
  ☆23Updated last year
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆33Updated last year
• FERMat-ML / OMatG
  State-of-the-art generative model for crystal structure prediction and de novo generation of inorganic crystals.
  ☆41Updated 3 weeks ago
• LeMaterial / lematerial-hasher
  ☆25Updated 5 months ago
• flaviucipcigan / matgfn
  ☆11Updated 2 years ago
• schwallergroup / AdsMT
  Multimodal Transformer for Predicting Global Minimum Adsorption Energy
  ☆27Updated 10 months ago
• vldgroup / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆121Updated last month
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆85Updated 3 years ago
• ibayashi-hikaru / allegro-legato
  Robust NN MD simulator
  ☆21Updated 2 years ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆49Updated 2 years ago
• Fung-Lab / StructRepGen
  Atomic Structure Generation from Reconstructing Structural Fingerprints
  ☆15Updated 3 years ago
• sparks-baird / mat_discover
  A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.
  ☆45Updated last year
• tummfm / jax-dimenet
  Jax / Haiku implementation of DimeNet++.
  ☆18Updated 3 years ago
• atomind-ai / mlip-arena
  🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …
  ☆89Updated 2 weeks ago
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆33Updated last year
• ACEsuit / mace-jax
  Equivariant machine learning interatomic potentials in JAX.
  ☆83Updated last week
• matbench-submission-coGN / CrystalGNNs
  ☆11Updated 2 years ago