Alternatives and similar repositories for mlipx:

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

• jla-gardner / load-atoms
  ⚛ download and manipulate atomistic datasets
  ☆44Updated 4 months ago
• lab-cosmo / torch-pme
  Particle-mesh based calculations of long-range interactions in PyTorch
  ☆47Updated this week
• imagdau / aseMolec
  ☆25Updated last year
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆90Updated this week
• ACEsuit / mace-off
  MACE-OFF23 models
  ☆31Updated 3 months ago
• atomind-ai / mlip-arena
  Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics
  ☆56Updated this week
• basf / autoadsorbate
  Chemical intuition for surface science in a package.
  ☆26Updated 2 weeks ago
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆46Updated last week
• Luthaf / vesin
  Compute neighbor lists for atomistic systems
  ☆53Updated last week
• zincware / ZnDraw
  Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)
  ☆41Updated this week
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆35Updated last week
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆48Updated 7 months ago
• grimme-lab / dxtb
  Efficient And Fully Differentiable Extended Tight-Binding
  ☆87Updated 2 weeks ago
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆56Updated last month
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• nigalanakis / Crystal_Math
  Algorithms to analyze and predict molecular structures
  ☆17Updated 8 months ago
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆42Updated last week
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆76Updated last week
• dskoda / quests
  Quick Uncertainty and Entropy via STructural Similarity
  ☆39Updated last week
• hspark1212 / DAC-SIM
  A molecular simulation package integrating MLFFs in MOFs for DAC
  ☆24Updated 3 weeks ago
• ilyes319 / mace-tutorials
  Collection of tutorials to use the MACE machine learning force field.
  ☆46Updated 7 months ago
• libAtoms / workflow
  python workflow toolkit
  ☆39Updated 2 months ago
• deepmodeling / deepmd-gnn
  DeePMD-kit plugin for various graph neural network models
  ☆43Updated this week
• lanl / ALF
  A framework for performing active learning for training machine-learned interatomic potentials.
  ☆34Updated 3 weeks ago
• Arif-PhyChem / datasets_and_databases_4_MLPs
  ☆55Updated last month
• qcscine / chemoton
  ☆46Updated 8 months ago
• materialsvirtuallab / matpes
  A foundational potential energy dataset for materials
  ☆33Updated this week
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated last year
• imagdau / Tutorials
  Collection of Tutorials on Machine Learning Interatomic Potentials
  ☆18Updated 9 months ago
• thomasple / FeNNol
  Force-field-enhanced Neural Networks optimized library
  ☆40Updated last week