Alternatives and similar repositories for equivariant_electron_density

Users that are interested in equivariant_electron_density are comparing it to the libraries listed below

• OUnke / SpookyNet
  Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"
  ☆78Updated 3 years ago
• peterbjorgensen / DeepDFT
  Official implementation of DeepDFT model
  ☆84Updated 2 years ago
• ASK-Berkeley / EScAIP
  [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
  ☆53Updated last week
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆61Updated last month
• 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
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆27Updated 2 years ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆45Updated 8 months ago
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆52Updated 2 weeks ago
• imagdau / aseMolec
  ☆30Updated this week
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆106Updated last week
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆60Updated last week
• ASK-Berkeley / MLFF-distill
  [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …
  ☆20Updated 5 months ago
• nigalanakis / Crystal_Math
  Algorithms to analyze and predict molecular structures
  ☆21Updated 3 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆104Updated this week
• uiocompcat / tmQM
  tmQM dataset files
  ☆54Updated 6 months ago
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆36Updated 9 months ago
• aiqm / ANI1x_datasets
  The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.
  ☆66Updated 3 years ago
• hspark1212 / chemeleon
  A text-guided diffusion model for crystal structure generation
  ☆64Updated 4 months ago
• nityasagarjena / PaiNN-model
  This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials
  ☆22Updated 2 years ago
• luigibonati / mlcolvar
  A unified framework for machine learning collective variables for enhanced sampling simulations
  ☆123Updated last week
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆59Updated 9 months ago
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆130Updated last week
• sparks-baird / matbench-genmetrics
  Generative materials benchmarking metrics, inspired by guacamol and CDVAE.
  ☆40Updated last year
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆68Updated last month
• BingqingCheng / cace
  ☆94Updated this week
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆39Updated last week
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆54Updated 2 weeks ago
• kyonofx / MDsim
  [TMLR 2023] Training and simulating MD with ML force fields
  ☆112Updated 11 months ago
• zhaoqy1996 / YARP
  ☆48Updated 3 years ago
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆95Updated last month