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
  ☆31Updated 2 months ago
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆26Updated 10 months ago
• QuantumMisaka / LASP_autotrain_lib
  LASP python library including scripts and auto-NNtrain workflow
  ☆19Updated last year
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆23Updated last week
• hellozhaoming / FCP-vasp-ase
  ASE interface for fully constant potential with VASP
  ☆31Updated 5 months ago
• ulissigroup / vasp-interactive
  ☆66Updated last year
• Yangxinsix / painn-sli
  This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…
  ☆21Updated 9 months ago
• yuanyue-liu-group / CP-VASP
  ☆36Updated 5 months ago
• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆35Updated 3 weeks ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆25Updated last year
• tongzhugroup / mddatasetbuilder
  A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
  ☆38Updated last week
• ninarina12 / phononDoS_tutorial
  Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"
  ☆28Updated last year
• jrschmidt2 / periodic-NBO
  ☆36Updated 5 years ago
• MDIL-SNU / SIMPLE-NN
  SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)
  ☆47Updated 3 years ago
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆27Updated last year
• advancesoftcorp / lammps
  Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
  ☆46Updated 2 months ago
• ICAMS / grace-tensorpotential
  GRACE models and gracemaker (as implemented in TensorPotential package)
  ☆50Updated last week
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆35Updated this week
• caizefeng / deltaspin
  A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP
  ☆27Updated 4 months ago
• penghao-xiao / Electrochemical-barrier
  ☆25Updated 2 years ago
• usnistgov / tb3py
  TB3Py: Two- and three-body tight-binding calculations for materials
  ☆16Updated 5 months ago
• VASPsol / VASPsol
  ☆47Updated 11 months ago
• materialsvirtuallab / matcalc
  A python library for calculating materials properties from the PES
  ☆72Updated this week
• dev-zero / cp2k-tools
  DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
  ☆25Updated 5 years ago
• autoatml / autoplex
  Code for automated fitting of machine learned interatomic potentials.
  ☆71Updated this week
• zhangylch / EANN
  ☆19Updated 3 years ago
• LopezGroup-ICIQ / care
  Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…
  ☆26Updated last week