Alternatives and similar repositories for ATST-Tools

Users that are interested in ATST-Tools are comparing it to the libraries listed below

• lalaheihaihei / catalyticLAM
  Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model
  ☆41Updated 3 weeks ago
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆29Updated 8 months ago
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆31Updated this week
• ulissigroup / vasp-interactive
  ☆69Updated 2 years ago
• VASPsol / VASPsol
  ☆70Updated 6 months ago
• yuanyue-liu-group / CP-MACE
  ☆31Updated last month
• yuanyue-liu-group / CP-VASP
  ☆56Updated last year
• hellozhaoming / FCP-vasp-ase
  ASE interface for fully constant potential with VASP
  ☆40Updated last year
• QuantumMisaka / dpeva
  Deep Potential Evolution Accelerator
  ☆18Updated last month
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆27Updated 2 years ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆40Updated 8 months ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆40Updated last week
• BingqingCheng / LES-BEC
  ☆14Updated last month
• brucefan1983 / GPUMD-Tutorials
  Tutorials related to GPUMD
  ☆63Updated last month
• QuantumMisaka / LASP_autotrain_lib
  LASP python library including scripts and auto-NNtrain workflow
  ☆20Updated last year
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)
  ☆40Updated last week
• danieleongari / CURATED-COFs
  Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs
  ☆44Updated 2 years ago
• WMD-group / PDynA
  Python package to analyse the structural dynamics of perovskites
  ☆46Updated 2 months ago
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆59Updated 3 months ago
• aradi / SCPC-Method
  ☆27Updated 10 months ago
• ninarina12 / phononDoS_tutorial
  Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"
  ☆30Updated 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
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆48Updated 3 years ago
• advancesoftcorp / lammps
  Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
  ☆60Updated 4 months ago
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆53Updated 3 years ago
• chenggroup / ai2-kit
  A toolkit featured artificial intelligence × ab initio for computational chemistry research.
  ☆79Updated 2 weeks ago
• maise-guide / maise
  MAISE Module for Ab Initio Structure Evolution (MAISE)
  ☆35Updated last month
• atomly-materials-research-lab / GPTFF
  GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner
  ☆66Updated last week
• RaymondZhurm / WyCryst
  Wyckoff Inorganic Crystal Generator Framework
  ☆25Updated 8 months ago
• LopezGroup-ICIQ / care
  Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…
  ☆35Updated last week