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aiida-mlip

Machine learning interatomic potentials AiiDA plugin

status stable AiiDA >=2.7,<3

General information

Install pip install aiida-mlip
Source code https://github.com/stfc/aiida-mlip
Documentation https://stfc.github.io/aiida-mlip/
Author(s) Federica Zanca, Elliott Kasoar, Jacob Wilkins, Alin M. Elena
Python import import aiida_mlip
Latest version 0.4.1
Released 2025-11-17

Registry checks

All checks passed

Plugins provided

Calculations 5 Parsers 5 Data 2

Entry points

CalcJobs and calculation functions aiida.calculations

  • mlip.descriptors

    aiida_mlip.calculations.descriptors:Descriptors

  • mlip.md

    aiida_mlip.calculations.md:MD

  • mlip.opt

    aiida_mlip.calculations.geomopt:GeomOpt

  • mlip.sp

    aiida_mlip.calculations.singlepoint:Singlepoint

  • mlip.train

    aiida_mlip.calculations.train:Train
Data node types aiida.data

  • mlip.config

    aiida_mlip.data.config:JanusConfigfile

  • mlip.modeldata

    aiida_mlip.data.model:ModelData
CalcJob parsers aiida.parsers

  • mlip.descriptors_parser

    aiida_mlip.parsers.descriptors_parser:DescriptorsParser

  • mlip.md_parser

    aiida_mlip.parsers.md_parser:MDParser

  • mlip.opt_parser

    aiida_mlip.parsers.opt_parser:GeomOptParser

  • mlip.sp_parser

    aiida_mlip.parsers.sp_parser:SPParser

  • mlip.train_parser

    aiida_mlip.parsers.train_parser:TrainParser