Alternatives and similar repositories for aiida-mlip

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

• utf / pymlff
  A lightweight python package for reading and writing VASP ML_AB files
  ☆38Updated 4 months ago
• FedeDat / VASP-tutorial
  Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…
  ☆23Updated 2 years ago
• ulissigroup / vasp-interactive
  ☆67Updated 2 years ago
• MorrowChem / how-to-validate-potentials
  Some tutorial-style examples for validating machine-learned interatomic potentials
  ☆34Updated last year
• lsmo-epfl / zeopp-lsmo
  zeo++ fork of the LSMO
  ☆15Updated 2 years ago
• materialsproject / pymatgen-analysis-defects
  Defect analysis modules for pymatgen
  ☆49Updated last week
• zishengz / gocia
  Global Optimizer for Clusters, Interfaces, and Adsorbates
  ☆28Updated 4 months ago
• lyg-ucl / md2d
  MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics
  ☆21Updated 2 years ago
• zadorlab / pynta
  Pynta - an automated workflow for reaction path exploration on metallic surfaces
  ☆39Updated last week
• lucydot / vesta_vectors
  A Python 3 script to visualise atomic displacement using the Vesta file format
  ☆17Updated 5 years ago
• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆42Updated 9 months ago
• drinwater / Nudged-Elastic-Band-Tutorial
  A simple walkthrough and template for NEB runs on VASP.
  ☆17Updated 3 years ago
• ftherrien / p2ptrans
  An algorithm to match crystal structures atom-to-atom
  ☆52Updated 2 years ago
• kinisi-dev / kinisi
  A Python package for estimating diffusion properties from molecular dynamics simulations.
  ☆69Updated this week
• PabloPiaggi / EnvironmentFinder
  Tool for finding atomic environments in crystal structures
  ☆21Updated last month
• ulissigroup / finetuna
  Active Learning for Machine Learning Potentials
  ☆55Updated last year
• SMTG-Bham / easyunfold
  Band structure unfolding made easy!
  ☆53Updated this week
• aiidaplugins / aiida-lammps
  LAMMPS plugin for AiiDA
  ☆25Updated this week
• lsmo-epfl / aiida-raspa
  The RASPA plugin for the AiiDA workflow and provenance engine. http://www.aiida.net
  ☆11Updated last year
• usnistgov / tb3py
  TB3Py: Two- and three-body tight-binding calculations for materials
  ☆18Updated 9 months ago
• SMTG-Bham / surfaxe
  Dealing with slabs for first principles calculations of surfaces
  ☆64Updated last year
• JaGeo / LobsterPy
  Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…
  ☆100Updated this week
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆28Updated 2 years ago
• dogusariturk / PhaseForge
  PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…
  ☆37Updated 2 weeks ago
• compchem-cybertraining / Tutorials_Libra
  Tutorials showcasing various capabilities of Libra
  ☆23Updated last week
• Yangxinsix / curator
  A flexible workflow for on-the-fly learning of interatomic potential models.
  ☆30Updated this week
• i-pi / tutorials-schools
  ☆17Updated 4 years ago
• ksyang2013 / aimsgb
  Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
  ☆64Updated last year
• dgehringer / sqsgenerator
  A command line tool written in Python/C++ for finding optimized SQS structures
  ☆49Updated 2 weeks ago
• aiidateam / aiida-cp2k
  The CP2K plugin for the AiiDA workflow and provenance engine.
  ☆24Updated last week