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@qmc-hamm QMC-HAMM

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    14 repositories

    • M18-hydrogen

      Public
      M18 MACE model trained on QMC data for use in molecular hydrogen melting calculations
      MIT License
      •1•0•0•1•Updated Jan 28, 2025Jan 28, 2025

    • lammps-workflow

      Public
      Automated Workflow for LAMMPS Simulations
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•0•0•0•Updated Aug 7, 2024Aug 7, 2024

    • qmc-hamm.github.io

      Public
      TeX
      •4•1•0•0•Updated Jul 24, 2024Jul 24, 2024

    • mace

      Public
      MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
      Python
      •
      Other
      •234•0•2•1•Updated Apr 26, 2024Apr 26, 2024

    • qmc_graphene_stacking_fault

      Public
      Python
      •1•0•0•0•Updated Feb 14, 2024Feb 14, 2024

    • Hydrogen_database

      Public
      Hydrogen database from QMC and DFT calculations
      MIT License
      •0•0•0•0•Updated Dec 18, 2023Dec 18, 2023

    • qmc_hydrogen

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Nov 13, 2023Nov 13, 2023

    • bilayer_tight_binding

      Public
      Publication-ready directory for single and bi-layer graphene DFT tight-binding models under lattice deformation.
      Python
      •2•1•1•1•Updated Aug 25, 2023Aug 25, 2023

    • graphene_optimized_geometry

      Public
      Twisted bilayer graphene structures are optimized by molecular dynamics calculations and density functional theory calculations.
      Python
      •0•0•0•0•Updated Oct 5, 2022Oct 5, 2022

    • interlayer_energies_demo

      Public
      A demo which allows one to easily access QMC data for interlayer interactions of graphene
      Python
      •
      MIT License
      •0•2•0•0•Updated Nov 5, 2021Nov 5, 2021

    • hammio

      Public
      Useful routines for QMC-HAMM project
      Python
      •
      Other
      •1•0•0•0•Updated Sep 27, 2020Sep 27, 2020

    • data-catalog

      Public
      HTML
      •
      Other
      •0•0•0•0•Updated May 5, 2020May 5, 2020

    • workflow

      Public
      BSD 3-Clause "New" or "Revised" License
      •1•0•0•0•Updated Mar 6, 2020Mar 6, 2020

    • documentation

      Public
      Here we will collect notes about the infrastructure in the collaboration.
      0•0•0•0•Updated Jun 23, 2019Jun 23, 2019