Clivia117

Clivia117's Stars

• lsmo-epfl/aiida-qeq

  AiiDA plugin for computing electronic charges on atoms using equilibration-type models (QEq, EQEq, ...).

  Language:Python32

• m-gallegos/NNAIMGUI

  This repository gathers the NNAIMGUI code along with some instructions and readme files.

  Language:Python9

• mzjb/DeepH-pack

  Deep neural networks for density functional theory Hamiltonian.

  Language:Python24051

• MCG-NKU/NSFC-LaTex

  Language:TeX281126

• ACEsuit/mace

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

  Language:Python542201

• mir-group/allegro

  Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

  Language:Python34545

• FourPhonon/FourPhonon

  An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity

  Language:Verilog6217

• FourPhonon/Fourthorder

  In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). Please post your questions in the 'Discussion' section of FourPhonon repository.

  Language:HTML256

• sissaschool/sportran

  A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermocepstrum"]

  Language:Python4115

• xinming365/Postprocessing-for-alamode

  Postprocess the phonon spectra, phonon dos, atomic participation rate, mean square displacement, scattering rate, and energy cumulative and differential lattice thermal conductivity.

  Language:Python105

• ksaaskil/shc-python-tools

  Python tools for calculating the spectral heat current distribution from LAMMPS NEMD simulations

  Language:Python2713

• Tingliangstu/New-Version-Spectral-decomposition-python-tools

  (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.

  Language:Python2612

• tyst3273/phonon-transmission

  Harmonic phonon transmission calculations from molecular dynamics trajectories

  Language:Python117

• materialsproject/pymatgen

  Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials Project.

  Language:Python1.5k867

• MineralsCloud/qha

  A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations

  Language:Python2713

• Madsen-s-research-group/neuralil-public-releases

  Public releases of the NeuralIL differentiable neural-network force field

  Language:Python132

• harharkh/sb_desc

  Calculation of the spherical Bessel descriptors for machine learning potentials.

  Language:C9

• fweik/p3m-standalone

  A reference implementation for P3M electrostatics algorithms

  Language:C26

• google/flax

  Flax is a neural network library for JAX that is designed for flexibility.

  Language:Jupyter Notebook6.1k646

• jax-ml/jax

  Composable transformations of Python+NumPy programs: differentiate, vectorize, JIT to GPU/TPU, and more

  Language:Python30.5k2.8k

• koaning/calm-notebooks

  notebooks that are used at calmcode.io

  Language:Jupyter Notebook254207