davkovacs / BOTNet-datasets

Related projects ⓘ

Alternatives and complementary repositories for BOTNet-datasets

• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆30Updated 8 months ago
• MaxH1996 / PaiNN-in-PyG
  Implementing PaiNN in Pytorch Geometric
  ☆12Updated 2 years ago
• zhenpengyao / Supramolecular_VAE
  ☆31Updated 4 years ago
• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆66Updated 2 years ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆33Updated 3 months ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆41Updated last year
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆34Updated 5 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆24Updated 7 months ago
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆12Updated last week
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆42Updated last year
• muhrin / milad
  Moment Invariants Local Atomic Descriptor
  ☆30Updated 3 months ago
• mariogeiger / nequip-jax
  ☆18Updated last year
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆41Updated 2 months ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆61Updated last year
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆39Updated last week
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆18Updated 2 years ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆39Updated 2 weeks ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆32Updated 2 years ago
• atomistic-machine-learning / field_schnet
  ☆19Updated 2 years ago
• luigibonati / deep-learning-slow-modes
  Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"
  ☆19Updated 5 months ago
• matbench-submission-coGN / CrystalGNNs
  ☆10Updated 11 months ago
• BlauGroup / HiPRGen
  ☆20Updated 2 weeks ago
• manny405 / mcse
  Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures
  ☆14Updated 2 years ago
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆24Updated last year
• Ramprasad-Group / ML-DFT
  Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.
  ☆15Updated 2 months ago
• ACEsuit / mace-layer
  Higher order equivariant graph neural networks for 3D point clouds
  ☆33Updated last year
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆25Updated 2 months ago
• rinikerlab / EquivariantMultipoleGNN
  Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.
  ☆28Updated 2 years ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆24Updated 10 months ago
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆31Updated 2 weeks ago