Graphics Processing Units Molecular Dynamics
Phonon is a responsive front-end framework with a focus on simplicity and flexibility
Ab initio simulator for thermal transport and lattice anharmonicity
Phonon anharmonicity analysis from molecular dynamics
LAMMPS interface for phonon calculations using phonopy
A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
Automation software for calculating anharmonic phonon properties
Auto-generated C# / .NET bindings for Valve's Steam Audio (Phonon)
We present the virtual node graph neural network (VGNN) to address the challenges in phonon prediction.
Semiemperical quasiharmonic thermal elasticity
🔧 Python package for 3rd/4th-order force constant calculation via finite displacement method, with ML potential support & thermal disorder generation.
Radiative transport in 3D Earth models
Free, open-source, local-first EPUB and PDF reader for iPhone, iPad and Mac with on-device OCR and neural narration. No account, telemetry or remote processing.
A unified toolkit for polarization, Born effective charges, dielectric and piezoelectric responses, and infrared and Raman spectra
Automated all-functionals infrared and Raman spectra, and phonons.
A 200-line MATLAB code for calculating the dynamical matrix using the Tersoff potential
Open-source software to post-process Abinit (https://www.abinit.org) data and more ! See qAgate (https://github.com/piti-diablotin/qAgate) for more advanced Graphical User Interface
Polariton and polaron (electron-boson coupled) systems from a quantum chemical perspective.
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