Alternatives and similar repositories for LSR-MP

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

• atomistic-machine-learning / schnetpack-gschnet
  G-SchNet extension for SchNetPack
  ☆62Updated 11 months ago
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆51Updated 2 years ago
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆36Updated 10 months ago
• cuitaoyong / GPIP
  ☆18Updated last year
• nityasagarjena / PaiNN-model
  This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
  ☆23Updated 2 years ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated 2 years ago
• learningmatter-mit / liflow
  Flow matching for accelerated simulation of atomic transport
  ☆37Updated 2 weeks ago
• ASK-Berkeley / EScAIP
  [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
  ☆54Updated last month
• LLNL / graphite
  A repository for implementing graph network models based on atomic structures.
  ☆95Updated last year
• ASK-Berkeley / MLFF-distill
  [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …
  ☆20Updated 6 months ago
• isayevlab / aimnetcentral
  ☆42Updated last month
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆45Updated 4 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆50Updated 9 months ago
• ixsluo / cond-cdvae
  An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
  ☆25Updated last year
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆61Updated last 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
• AdeeshKolluru / AdsorbDiff
  [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion
  ☆20Updated last year
• 20171130 / Equivariant-NN-Zoo
  A library for building equivariant neural networks and a zoo of implementations & examples.
  ☆32Updated 3 years ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆79Updated 3 years ago
• parkjunkil / MOFFUSION
  Multi-modal conditioning diffusion model for MOFs generation
  ☆36Updated last week
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆84Updated 2 years ago
• MaxH1996 / PaiNN-in-PyG
  Implementing PaiNN in Pytorch Geometric
  ☆15Updated 3 years ago
• bytedance / byteff
  byteff source code
  ☆76Updated 8 months ago
• owencqueen / PolymerGNN
  Polymer property prediction with GNNs and deep set learning.
  ☆24Updated 2 years ago
• aslarsen / PhAI
  ☆20Updated last year
• facebookresearch / JMP
  Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.
  ☆60Updated last year
• uiocompcat / tmQMg
  Repository for the tmQMg dataset files and analysis scripts.
  ☆15Updated last month
• Frank-LIU-520 / DeepMoleNet
  Deep learning for molecules quantum chemistry properties prediction
  ☆40Updated 4 years ago
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆21Updated 4 months ago
• deepprinciple / react-ot
  React-OT is a generative transition state search model developed by DeepPrinciple, which uses Optimal Transport (OT) methods to generate …
  ☆32Updated 2 months ago