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ascii-phonons

Blender extensions for illustrations of phonons

atat-to-vasp

bandup

BandUP: Band Unfolding code for Plane-wave based calculations

benchmarks

benchmarks for VASP and other first principles codes

blog_code

A repo for holding example code

charge3net

Higher-order equivariant neural networks for charge density prediction in materials

chgnet

Pretrained universal neural network potential for charge-informed atomistic modeling

custodian

A simple, robust and flexible just-in-time job management framework in Python.

diploma_work_fredrik_lord

dotfiles

dpg_spring_2024

ewaldmp

Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)

gnn_tests

gpt-engineer

Specify what you want it to build, the AI asks for clarification, and then builds it.

hands-on-2-docs

Hands-on exercise 2 documentation repository

julia-softmodetish-deformationpotential

TISH solver in Julia by discretisation, combined with a deformation potential estimate of Electron-Phonon coupling

jupynium.nvim

Selenium-automated Jupyter Notebook that is synchronised with NeoVim in real-time.

jx_dmft

Exchange parameter calculation combined with DMFT

mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

mace-jax

Equivariant machine learning interatomic potentials in JAX.

mace-mp

MACE-MP models

mdcode

MDCode is a high-throughput molecular dynamics program based on the ASE and ASAP libraries. It is realized as a group project for the 2021 course in "Collaborative Software Engineering in Computational Physics" at LiU.

modemap

A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.

musescoreplugins

my-kitty-config

my kitty terminal config (the kitty config for tmux users)

nn-zero-to-hero

Neural Networks: Zero to Hero

nonrad

Implementation for computing nonradiative recombination rates in semiconductors

notes_tdep

some notes

notify.run

A client for sending notifications to your own phone or desktop.

palm-rlhf-pytorch

Implementation of RLHF (Reinforcement Learning with Human Feedback) on top of the PaLM architecture. Basically ChatGPT but with PaLM