Alternatives and similar repositories for atom_by_atom

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

• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆77Updated last week
• Sangwon91 / PORMAKE
  Python library for the construction of porous materials using topology and building blocks.
  ☆80Updated 6 months ago
• tobacco-mofs / tobacco_3.0
  ☆66Updated 4 years ago
• LopezGroup-ICIQ / care
  Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…
  ☆41Updated this week
• Fung-Lab / MatterTune
  A unified platform for fine-tuning atomistic foundation models in chemistry and materials science
  ☆66Updated 2 weeks ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆63Updated 3 weeks ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆133Updated this week
• mir-group / pair_nequip_allegro
  LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
  ☆59Updated 3 months ago
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆44Updated 2 years ago
• MarsalekGroup / aml
  A... M... L...
  ☆53Updated 3 years ago
• dogusariturk / PhaseForge
  PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…
  ☆54Updated last month
• AegisIK / DistMLIP
  DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation
  ☆90Updated 3 months ago
• materialyzeai / matcalc
  A python library for calculating materials properties from the PES
  ☆128Updated this week
• snurr-group / gRASPA
  GPU Monte Carlo Simulation Code with a taste of RASPA
  ☆73Updated 2 weeks ago
• SeyedMohamadMoosavi / tools-cp-porousmat
  Heat capacity predictor for porous materials
  ☆13Updated last year
• jtcrum / zse
  Zeolite Simulation Environment
  ☆23Updated 2 months ago
• killiansheriff / WarrenCowleyParameters
  OVITO Python modifier to compute the Warren-Cowley parameters.
  ☆36Updated 8 months ago
• jla-gardner / graph-pes
  train and use graph-based ML models of potential energy surfaces
  ☆116Updated last week
• snurr-group / mofid
  A system for rapid identification and analysis of metal-organic frameworks
  ☆65Updated last week
• WMD-group / ElementEmbeddings
  Python package to interact with high-dimensional representations of the chemical elements
  ☆47Updated last week
• BingqingCheng / cace
  ☆109Updated last week
• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆47Updated 2 months ago
• BingqingCheng / TiO2-water
  ☆10Updated 2 years ago
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆31Updated this week
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆28Updated 2 years ago
• Yangxinsix / painn-sli
  This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…
  ☆23Updated last year
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆32Updated 2 years ago
• atomisticnet / MLP-beginners-guide
  Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
  ☆29Updated 4 years ago
• killiansheriff / ChemicalMotifIdentifier
  A Python package to perform a chemical motif characterization of short-range order.
  ☆25Updated 5 months ago
• mme-ucl / CmuMD
  CmuMD implementation for PLUMED2
  ☆19Updated 2 years ago