Alternatives and similar repositories for Fused-EXP-DFT-MLP:

Users that are interested in Fused-EXP-DFT-MLP are comparing it to the libraries listed below

• imagdau / aseMolec
  ☆24Updated 11 months ago
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆18Updated 8 months ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆34Updated last week
• lab-cosmo / pet-mad
  A repository to hold installation recipes and data files for the PET-MAD universal machine-learning interatomic potential
  ☆36Updated this week
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆31Updated last year
• tummfm / chemtrain
  Training Neural Network potentials through customizable routines in JAX.
  ☆23Updated last month
• libAtoms / workflow
  python workflow toolkit
  ☆37Updated last month
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆31Updated last month
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆71Updated 2 years ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆43Updated 6 months ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆46Updated this week
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆78Updated last week
• Ramprasad-Group / ML-DFT
  Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.
  ☆19Updated 6 months ago
• nec-research / alebrew
  Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".
  ☆16Updated 4 months ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆35Updated 2 weeks ago
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆37Updated last month
• m-k-S / awesome-machine-learning-atomistic-simulation
  An overview of literature that discusses the use of machine learning for atomistic simulations
  ☆44Updated last year
• davkovacs / BOTNet-datasets
  This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.
  ☆18Updated 2 years ago
• MPA2suite / autoWTE
  Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons
  ☆15Updated 4 months ago
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆32Updated this week
• zhangylch / FIREANN
  add the influence of external field to REANN model
  ☆23Updated 6 months ago
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆18Updated this week
• atomistic-ml / ani-1xnr
  Machine learning interatomic potential for condensed-phase reactive chemistry
  ☆19Updated 9 months ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆46Updated last year
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 years ago
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆36Updated 9 months ago
• lammpstutorials / lammpstutorials-article
  LAMMPS tutorials for both beginners and advanced users: the article
  ☆18Updated last week
• mir-group / pair_nequip
  ☆44Updated 9 months ago
• mir-group / pair_allegro
  LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
  ☆41Updated 5 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆26Updated last year