Alternatives and similar repositories for neural-thermodynamic-integration

Users that are interested in neural-thermodynamic-integration are comparing it to the libraries listed below

• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆53Updated last month
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆99Updated 2 weeks ago
• lab-cosmo / jax-pme
  Particle-mesh based calculations of long-range interactions in JAX
  ☆17Updated 5 months ago
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆40Updated 5 months ago
• mariogeiger / nequip-jax
  ☆23Updated last year
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆19Updated 11 months ago
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆53Updated this week
• qiqb-osaka / mace-osaka24
  MACE_Osaka24 models
  ☆15Updated 6 months ago
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…
  ☆58Updated this week
• ChengUCB / les
  ☆21Updated 2 weeks ago
• hatemhelal / mess
  MESS: Modern Electronic Structure Simulations
  ☆32Updated this week
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆47Updated 9 months ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆59Updated last month
• felixmusil / torch_nl
  ☆18Updated 2 years ago
• basf / mlipx
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…
  ☆89Updated last week
• nigalanakis / Crystal_Math
  Algorithms to analyze and predict molecular structures
  ☆19Updated last week
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆49Updated last week
• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆46Updated 6 months ago
• imagdau / aseMolec
  ☆26Updated last month
• BingqingCheng / cace
  ☆82Updated 3 weeks ago
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆35Updated 6 months ago
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆45Updated 3 weeks ago
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆61Updated 2 weeks ago
• ACEsuit / mace-jax
  Equivariant machine learning interatomic potentials in JAX.
  ☆73Updated 2 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆97Updated this week
• ASK-Berkeley / EScAIP
  [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
  ☆51Updated 4 months ago
• JoshRackers / equivariant_electron_density
  Generate and predict molecular electron densities with Euclidean Neural Networks
  ☆48Updated last year
• MPA2suite / autoWTE
  Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons
  ☆16Updated 8 months ago
• microsoft / oneqmc
  Pretrained model for molecular wavefunctions
  ☆26Updated this week
• mariogeiger / allegro-jax
  ☆22Updated 2 months ago