Fritz Haber Institute Vibrational Simulations
Project description
FHI-vibes
Welcome to FHI-vibes
, a python
package for calculating, analyzing, and understanding the vibrational properties of anharmonic solids from first principles. FHI-vibes
is intended to bridge between different methodologies, so to allow for a seamless assessment of vibrational properties with different approaches, ranging from the harmonic approximation to anharmonic MD. FHI-vibes
builds on several existing packages and interfaces them in a consistent and user-friendly fashion.
Its main features are:
- Geometry optimization via ASE,
- harmonic phonon calculations via Phonopy,
- molecular dynamics simulations in NVE, NVT, and NPT ensembles,
- harmonic sampling, and
- anharmonicity quantification.
Most of the functionality is high-throughput ready via fireworks.
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v1.0.0a10
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