🔧 Python package for 3rd/4th-order force constant calculation via finite displacement method, with ML potential support & thermal disorder generation.
☆15Apr 21, 2026Updated 3 months ago
Alternatives and similar repositories for mlfcs
Users that are interested in mlfcs are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Python codes for calculation of polarization displacement vector in ferroelectric materials☆14Jun 3, 2026Updated last month
- Some scripts for gpumd and nep☆74Jul 13, 2026Updated last week
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆59Jul 3, 2026Updated 2 weeks ago
- Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆17Mar 11, 2020Updated 6 years ago
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 6 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- A Toolkit for GPUMD&NEP☆162Updated this week
- Tutorials related to GPUMD☆108Apr 18, 2026Updated 3 months ago
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆39May 19, 2026Updated 2 months ago
- Post-data processing for ShengBTE☆17Nov 8, 2025Updated 8 months ago
- ☆21Jun 29, 2026Updated 3 weeks ago
- Graphics Processing Units Molecular Dynamics☆813Updated this week
- Reciprocal Space Attention (RSA) for Learning Long-Range Interactions☆18Nov 7, 2025Updated 8 months ago
- An automated toolkit for training neuroevolution potential (NEP), integrating tools like GPUMD, VASP, and NEP for streamlined workflows i…☆47Jan 16, 2026Updated 6 months ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆83Apr 20, 2026Updated 3 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆14Apr 9, 2025Updated last year
- Sample codes on computational solid state physics☆17Aug 15, 2020Updated 5 years ago
- ☆13Nov 8, 2025Updated 8 months ago
- This is a GPU optimized version of ShengBTE.☆20Oct 3, 2024Updated last year
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆32Jun 18, 2026Updated last month
- A unified package for post-processing optical properties of point defects from first principles calculation.☆11Updated this week
- Molecular dynamics package designed for the SIESTA DFT code.☆17Nov 10, 2025Updated 8 months ago
- A user package of LAMMPS software enabling simulations using linearized machine learning potentials☆11Jul 2, 2026Updated 2 weeks ago
- PLATO: Phonon LAttice TOols a place for all lattice dynamics and thermal transport related tools.☆16Oct 4, 2023Updated 2 years ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Allen-Feldman thermal conductivity compatible to GULP implementation☆22Updated this week
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆26Dec 17, 2025Updated 7 months ago
- ☆20Jul 14, 2026Updated last week
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆28May 25, 2023Updated 3 years ago
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆125Updated this week
- Material structure processing software based on ASE (Atomic Simulation Environment)☆77Updated this week
- Tools for phase field crystal modeling of two-dimensional materials.☆20Oct 27, 2019Updated 6 years ago
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆30Jan 21, 2021Updated 5 years ago
- TDEP Tutorials☆38Jun 1, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆111Jun 5, 2026Updated last month
- The thermal conductivity of a molecular dynamics system is calculated using the Green-Kubo fluctuation Dissipation Theorem☆17Feb 11, 2021Updated 5 years ago
- Deep Potential Evolution Accelerator☆33Jul 7, 2026Updated 2 weeks ago
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆24Jun 23, 2020Updated 6 years ago
- Generate isosurface from density data☆14May 21, 2026Updated 2 months ago
- Automation software for calculating anharmonic phonon properties☆27Jul 3, 2026Updated 2 weeks ago
- Esercitazioni DFT con quantum espresso☆15Jun 4, 2024Updated 2 years ago