🔧 Python package for 3rd/4th-order force constant calculation via finite displacement method, with ML potential support & thermal disorder generation.
☆19Oct 5, 2026Updated this week
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:
- Some scripts for gpumd and nep☆75Aug 18, 2026Updated last month
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆58Updated this week
- Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆15Mar 11, 2020Updated 6 years ago
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 6 years ago
- ☆15Dec 4, 2024Updated last year
- End-to-end encrypted cloud storage - Proton Drive • AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- A Toolkit for GPUMD&NEP☆186Updated this week
- Tutorials related to GPUMD☆118Aug 28, 2026Updated last month
- Python codes for calculation of polarization displacement vector in ferroelectric materials☆17Sep 11, 2026Updated 3 weeks ago
- Post-data processing for ShengBTE☆17Nov 8, 2025Updated 11 months ago
- Graphics Processing Units Molecular Dynamics☆847Updated this week
- ☆23Jun 29, 2026Updated 3 months ago
- Reciprocal Space Attention (RSA) for Learning Long-Range Interactions☆17Nov 7, 2025Updated 11 months ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆86Sep 24, 2026Updated 2 weeks ago
- An automated toolkit for training neuroevolution potential (NEP), integrating tools like GPUMD, VASP, and NEP for streamlined workflows i…☆51Updated this week
- 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.
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆39May 19, 2026Updated 4 months ago
- ☆14Apr 9, 2025Updated last year
- Sample codes on computational solid state physics☆17Aug 15, 2020Updated 6 years ago
- ☆14Nov 8, 2025Updated 11 months ago
- Tutorial files for alamode☆15Aug 6, 2024Updated 2 years ago
- This is a GPU optimized version of ShengBTE.☆20Oct 3, 2024Updated 2 years ago
- Calculates Projected Phonon Spectral Energy Density (SED) from molecular dynamics atomic velocity data and phonon eigenvectors☆21Jul 18, 2020Updated 6 years ago
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆34Jun 18, 2026Updated 3 months ago
- A unified package for post-processing optical properties of point defects from first principles calculation.☆12Jul 18, 2026Updated 2 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Molecular dynamics package designed for the SIESTA DFT code.☆17Nov 10, 2025Updated 10 months ago
- A user package of LAMMPS software enabling simulations using linearized machine learning potentials☆11Jul 2, 2026Updated 3 months ago
- PLATO: Phonon LAttice TOols a place for all lattice dynamics and thermal transport related tools.☆16Oct 4, 2023Updated 3 years ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆22Jul 18, 2026Updated 2 months ago
- Calculation of phonon participation rates - used to characterize atomic vibrational information including the degree of localization and …☆28Dec 17, 2025Updated 9 months ago
- ☆21Updated this 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.☆134Sep 14, 2026Updated 3 weeks ago
- Tools for phase field crystal modeling of two-dimensional materials.☆20Oct 27, 2019Updated 6 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆115Sep 4, 2026Updated last month
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆31Jan 21, 2021Updated 5 years ago
- The thermal conductivity of a molecular dynamics system is calculated using the Green-Kubo fluctuation Dissipation Theorem☆17Feb 11, 2021Updated 5 years ago
- Python scripts to investigate the phonon transport for perfect crystal on the basis of NEGF theory☆24Jun 23, 2020Updated 6 years ago
- Deep Potential Evolution Accelerator☆37Sep 19, 2026Updated 2 weeks ago
- Automation software for calculating anharmonic phonon properties☆29Aug 19, 2026Updated last month
- Generate isosurface from density data☆15Sep 7, 2026Updated last month