Alternatives and similar repositories for mlip

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

• jharrymoore / mace-md
  ☆13Updated 10 months ago
• smsharma / eqnn-jax
  Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.
  ☆39Updated 8 months ago
• valence-labs / OpenQDC
  Repository of Quantum Datasets Publicly Available
  ☆53Updated 4 months ago
• learningmatter-mit / liflow
  Flow matching for accelerated simulation of atomic transport
  ☆45Updated 3 weeks ago
• hatemhelal / mess
  MESS: Modern Electronic Structure Simulations
  ☆39Updated last month
• FeNNol-tools / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆59Updated last month
• general-molecular-simulations / so3lr
  SO3krates and Universal Pairwise Force Field for Molecular Simulation
  ☆137Updated 2 weeks ago
• lab-cosmo / jax-pme
  Particle-mesh based calculations of long-range interactions in JAX
  ☆19Updated last week
• choderalab / modelforge
  Infrastructure to implement and train NNPs
  ☆19Updated last month
• ACEsuit / mace-jax
  Equivariant machine learning interatomic potentials in JAX.
  ☆79Updated last week
• mariogeiger / allegro-jax
  ☆22Updated 6 months ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆110Updated last week
• 20171130 / Equivariant-NN-Zoo
  A library for building equivariant neural networks and a zoo of implementations & examples.
  ☆32Updated 3 years ago
• thorben-frank / euclidean_fast_attention
  Implementation of the Euclidean fast attention (EFA) algorithm
  ☆56Updated last month
• atomicarchitects / nequix
  [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget.
  ☆50Updated this week
• learningmatter-mit / matex
  Code for extrapolation in materials property prediction as proposed in "Known Unknowns: Out-of-Distribution Property Prediction in Materi…
  ☆24Updated 7 months ago
• arthurkosmala / EwaldMP
  Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)
  ☆51Updated 2 years ago
• eltonpan / zeosyn_gen
  DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning
  ☆14Updated last month
• ASK-Berkeley / EScAIP
  [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential
  ☆56Updated last month
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆52Updated 9 months ago
• ACEsuit / mace-layer
  Higher order equivariant graph neural networks for 3D point clouds
  ☆45Updated 2 years ago
• mariogeiger / nequip-jax
  ☆23Updated 2 years ago
• RokasEl / simgen
  Zero Shot Molecular Generation via Similarity Kernels
  ☆28Updated 2 months ago
• thorben-frank / mlff
  Build neural networks for machine learning force fields with JAX
  ☆125Updated 5 months ago
• atomicarchitects / symphony
  [ICLR'24] Symphony: Symmetry-Equivariant Point-Centered Spherical Harmonics for Molecule Generation
  ☆28Updated 8 months ago
• rubber-duck-debug / cuda-mace
  CUDA implementations of MACE models
  ☆19Updated 2 months ago
• olsson-group / ito
  ☆14Updated last year
• IBM / trajcast
  TrajCast: Force-Free MD Through Autoregressive Equivariant Networks
  ☆55Updated last month
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆36Updated 10 months 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