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hdnnp

high dimensional neural network potential

hosts

Consolidating and Extending hosts files from several well-curated sources. You can optionally pick extensions to block Porn, Social Media, and other categories..

jarvis

Joint Automated Repository for Various Integrated Simulations (JARVIS) is an integrated framework for computational science using density functional theory, classical force-field/molecular dynamics and machine-learning.

julia-softmodetish-deformationpotential

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

kcm_script

kg4vasp

Kubo-Greenwood for transport properties from First Principle Molecular Dynamics with VASP

m_tspace

machine-learning-projects

Machine Learning Experiments and Work

matgenb

Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.

matlab_real_space

Electronic structure code for molecules and clusters

mdcthermalc

A software to calculate thermal conductivity quickly and accurately

megnet

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

ml-csc-tutorial

mlearn

Benchmark Suite for Machine Learning Interatomic Potentials for Materials

mlxc

modemap

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

nevf138

Fundamentals of computational physics II - Examples and notes

nm4p

Programs for "Numerical Methods for Physics" by Alejandro Garcia

nnfunctional

numerical-python-book-code

offlineal-for-mlps-manuscript

Physics Enabled Convergence of Offline Active Learning with Machine Learning Potentials

phononsed

Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors

phononwebsite

Visualise lattice vibrations

phq

phq: a Fortran code to compute phonon quasiparticle properties and dispersions

piecewise-embedded-atom-neural-networks-potential

pinn

a Python library for building atomic neural networks

predict_tc

Predict the Critical Temperature of a Superconductor

ptable

pyband

band plot using python matplotlib

pydef