Alternatives and similar repositories for LSR-MP

Users that are interested in LSR-MP are comparing it to the libraries listed below

• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆51Updated 2 years ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆59Updated last year
• 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
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆39Updated last year
• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆64Updated 2 months ago
• cuitaoyong / GPIP
  ☆18Updated last year
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆49Updated 2 years ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆87Updated 2 years ago
• ixsluo / CrystalFlow
  ☆27Updated 3 months ago
• facebookresearch / JMP
  Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.
  ☆62Updated last year
• learningmatter-mit / liflow
  Flow matching for accelerated simulation of atomic transport
  ☆56Updated 3 months ago
• nityasagarjena / PaiNN-model
  This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
  ☆25Updated 3 years ago
• gncs / botnet
  Code for the paper titled "The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials".
  ☆15Updated last year
• aslarsen / PhAI
  ☆21Updated last year
• jiaor17 / DiffCSP-PP
  [ICLR 2024] The implementation for the paper "Space Group Constrained Crystal Generation"
  ☆61Updated 2 months ago
• llnl / graphite
  A repository for implementing graph network models based on atomic structures.
  ☆104Updated last year
• isayevlab / aimnetcentral
  AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations
  ☆63Updated this week
• imagdau / aseMolec
  ☆32Updated this week
• openmm / nutmeg
  The Nutmeg machine learning models
  ☆11Updated last year
• ASK-Berkeley / EScAIP
  [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
  ☆58Updated 4 months ago
• ixsluo / cond-cdvae
  An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
  ☆26Updated last year
• chenruduan / OAReactDiff
  An object-aware diffusion model for generating chemical reactions
  ☆143Updated last year
• AdeeshKolluru / AdsorbDiff
  [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion
  ☆23Updated last year
• zcao0420 / MOFormer
  Transformer model for structure-agnostic metal-organic frameworks (MOF) property prediction
  ☆60Updated 2 years ago
• Ramprasad-Group / polyVERSE
  polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.
  ☆30Updated 2 weeks ago
• sarpaykent / GotenNet
  [ICLR 2025] GotenNet: Rethinking Efficient 3D Equivariant Graph Neural Networks
  ☆60Updated 3 months ago
• EmperorJia / EquiCSP
  Equivariant Diffusion for Crystal Structure Prediction (ICML 2024)
  ☆28Updated last year
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆22Updated last week
• lab-cosmo / flashmd
  A universal ML model to predict molecular dynamics trajectories with long time steps
  ☆34Updated 2 weeks ago
• bytedance / byteff
  byteff source code
  ☆78Updated 11 months ago