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@marseille-matmol

Marseille Materials Modelling

Theory and simulation group in CINaM (TD Swinburne)
README.md

MARSEILLE MATERIALS MODELLING (Swinburne Group)

Simulation codes of Swinburne Group, CINaM UMR7325, Aix-Marseille University

  • PAFI : Linear-scaling evaluation of anharmonic free energy barriers in LAMMPS (PRL 2018)
  • TAMMBER : Massively parallel exploration of energy landscapes (NPJ CM 2020)
  • LML-RETRAIN : Hybrid ab initio-machine learning simulations of dislocations (Acta Mat 2023)

Funding :

2024-2028: ANR PRC DAPREDIS (see website for open positions, hiring PhD 2024 and postdoc 2025)

2023-2024: CNRS EMERGENCE@INP ParaDiff

2019-2022: ANR JCJC MeMoPas https://anr.fr/Project-ANR-19-CE46-0006

Computational resources from IDRIS, EUROFusion and CEA are also recognized.

Lead: Tom Swinburne https://tomswinburne.github.io
Please see website for full list of publications

Team Members:
Petr Grigorev https://pgrigorev.github.io
Ivan Maliyov

Past Members / Involved Students:
Deepti Kannan (now PhD, MIT)
Reza Namakian (now PostDoc, TAMU)
Arnaud Allera (now PostDoc, CEA)

Collaborators:
Danny Perez (Los Alamos)
David Wales (Cambridge)
Cosmin Marinica (CEA Saclay)

LML-RETRAIN: Hybrid ab initio-machine learning simulations of dislocations

LML_retrain is an advanced coupling scheme to embed small DFT simulations in large-scale MD. To enable this embedding, we retrain (make small parameter adjustments to) linear machine learning potentials, giving seamless coupling between DFT and MD, to significantly extend the scope of hybrid simulation methods.

Code Repository: https://github.com/marseille-matmol/LML-retrain

Publication: Calculation of dislocation binding to helium-vacancy defects in tungsten using hybrid ab initio-machine learning methods Acta Materialia, 2023 https://doi.org/10.1016/j.actamat.2023.118734

Please see links to repositories below for more detail

Pinned Loading

  1. LML-retrain LML-retrain Public

    Retraining LML potentials on QM/MM data.

    Jupyter Notebook 3 2

  2. pafi pafi Public

    Forked from tomswinburne/pafi

    Free energy barrier code in Python + LAMMPS

    Python

  3. PyGT PyGT Public

    Forked from tomswinburne/PyGT

    Graph transformation for metastable Markov chains

    Python

  4. tammber tammber Public

    Forked from tomswinburne/tammber

    TAMMBER fork of ParSplice - Accelerated, massively parallel construction of Markov/kMC Models from MD

    C++

Repositories

Showing 9 of 9 repositories
  • LammpsImplicitDerivative Public

    Implicit Derivative Implementation in LAMMPS

    marseille-matmol/LammpsImplicitDerivative’s past year of commit activity
    Jupyter Notebook 4 0 0 0 Updated Nov 5, 2024
  • .github Public
    marseille-matmol/.github’s past year of commit activity
    0 0 0 0 Updated Jun 23, 2024
  • pafi Public Forked from tomswinburne/pafi

    Free energy barrier code in Python + LAMMPS

    marseille-matmol/pafi’s past year of commit activity
    Python 0 4 0 0 Updated Feb 15, 2024
  • tammber Public Forked from tomswinburne/tammber

    TAMMBER fork of ParSplice - Accelerated, massively parallel construction of Markov/kMC Models from MD

    marseille-matmol/tammber’s past year of commit activity
    C++ 0 5 0 0 Updated May 25, 2023
  • PyGT Public Forked from tomswinburne/PyGT

    Graph transformation for metastable Markov chains

    marseille-matmol/PyGT’s past year of commit activity
    Python 0 MIT 4 0 0 Updated Mar 26, 2023
  • LML-retrain Public

    Retraining LML potentials on QM/MM data.

    marseille-matmol/LML-retrain’s past year of commit activity
    Jupyter Notebook 3 2 0 0 Updated Mar 17, 2023
  • blockGT Public Forked from tomswinburne/blockGT

    Code for blockGT first passage analysis, Kannan et al. 2022

    marseille-matmol/blockGT’s past year of commit activity
    Jupyter Notebook 0 3 0 0 Updated May 26, 2022
  • ReactionDiffusion Public Forked from tomswinburne/ReactionDiffusion

    Code for ReactionDiffusion paper

    marseille-matmol/ReactionDiffusion’s past year of commit activity
    Jupyter Notebook 0 MIT 2 0 0 Updated Feb 18, 2022
  • BLaSA Public Forked from tomswinburne/BLaSA

    Bond Lattice Sampling and Analytical Approximation

    marseille-matmol/BLaSA’s past year of commit activity
    Jupyter Notebook 0 3 0 0 Updated Jul 16, 2021

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