Alternatives and similar repositories for PaiNN-model:

Users that are interested in PaiNN-model are comparing it to the libraries listed below

• MaxH1996 / PaiNN-in-PyG
  Implementing PaiNN in Pytorch Geometric
  ☆13Updated 2 years ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆30Updated this week
• arcann-chem / arcann_training
  An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
  ☆14Updated 3 months ago
• parkjunkil / MOFFUSION
  Multi-modal conditioning diffusion model for MOFs generation
  ☆19Updated 3 weeks ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆16Updated 7 months ago
• cc-ats / mlp_tutorial
  ☆26Updated last year
• imagdau / aseMolec
  ☆24Updated 9 months ago
• zhaoqy1996 / YARP
  ☆39Updated 2 years ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆41Updated last month
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆36Updated 3 months ago
• isayevlab / aimnetnse
  AIMNet-NSE model
  ☆42Updated last year
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆25Updated last year
• dptech-corp / Uni-MOF
  ☆24Updated 10 months ago
• Parity-LRX / Parity
  Deep Learning Potential model with Symmetry Invariant and Equivariant Descriptor
  ☆15Updated last week
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆31Updated 11 months ago
• uiocompcat / tmQM
  tmQM dataset files
  ☆46Updated 5 months ago
• mir-group / pair_allegro
  LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
  ☆39Updated 3 months ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆44Updated last year
• DeepSorption / DeepSorption1.0
  ☆11Updated last year
• liyy2 / LSR-MP
  ☆14Updated 10 months ago
• kjappelbaum / mofchecker
  Basic sanity checks for MOFs.
  ☆23Updated last year
• zachglick / AP-Net
  AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials
  ☆15Updated 4 years ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆25Updated last year
• MDIL-SNU / G-metaD
  Metadynamics code on the G-space.
  ☆14Updated 2 years ago
• xnuohz / DimeNet-dgl
  A DGL implementation of "Directional Message Passing for Molecular Graphs" (ICLR 2020).
  ☆19Updated last year
• 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…
  ☆26Updated 4 years ago
• cyye001 / Con-CDVAE
  ☆23Updated 2 months ago
• jintuzhang / gnncv
  Descriptors-free Collective Variables From Geometric Graph Neural Networks.
  ☆9Updated last month
• ixsluo / cond-cdvae
  An SE(3)-invariant autoencoder for generating the periodic structure of materials [ICLR 2022]
  ☆15Updated 3 months ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆30Updated this week