Phonons from ML force fields
☆23Jul 7, 2025Updated 7 months ago
Alternatives and similar repositories for ffonons
Users that are interested in ffonons are comparing it to the libraries listed below
Sorting:
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated last month
- ☆11Sep 1, 2025Updated 6 months ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆18Dec 14, 2025Updated 2 months ago
- dataset augmentation for atomistic machine learning☆23Nov 21, 2025Updated 3 months ago
- Utility for applying the distortion symmetry method.☆28Feb 21, 2024Updated 2 years ago
- We present the virtual node graph neural network (VGNN) to address the challenges in phonon prediction.☆23Oct 28, 2024Updated last year
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆13Feb 20, 2026Updated last week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆90Updated this week
- More efficient and faster version of pyscal☆28Jan 27, 2026Updated last month
- Generate symmetrized force constants☆26Updated this week
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Jan 28, 2026Updated last month
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 4 months ago
- ☆25Aug 20, 2025Updated 6 months ago
- Crsytal simulation tools☆10Updated this week
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆37Dec 17, 2025Updated 2 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated 11 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆71Feb 5, 2026Updated 3 weeks ago
- Universal Ensemble-Embedding Graph Neural Network for Direct Prediction of Optical Spectra from Crystal Structures☆33Dec 19, 2024Updated last year
- A python library for calculating materials properties from the PES☆131Updated this week
- Equivariant machine learning model for predicting self-consistent Hubbard parameters☆18Mar 30, 2025Updated 11 months ago
- Collective atomic modulation analysis with irreducible space-group representation☆18Feb 16, 2026Updated last week
- This API_Phonons is a set of python scripts and functions for interfacing different packages for phonon modeling.☆33Jan 6, 2026Updated last month
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 2024Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆84Dec 17, 2025Updated 2 months ago
- ☆18Jan 27, 2020Updated 6 years ago
- ☆21Jun 2, 2024Updated last year
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44Jan 28, 2026Updated last month
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 6 months ago
- Tools for machine learnt interatomic potentials☆44Feb 21, 2026Updated last week
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 4 years ago
- Band unfolding for phonons☆60Oct 23, 2024Updated last year
- ☆24Nov 1, 2024Updated last year
- A text-guided diffusion model for crystal structure generation☆74May 30, 2025Updated 9 months ago
- MACE foundation models (MP, OMAT, mh-1)☆203Updated this week
- Python codes for calculation of polarization displacement vector in ferroelectric materials☆12Feb 4, 2026Updated 3 weeks ago
- Python library for computing electron-phonon renormalizations from finite displacements☆11Jan 6, 2025Updated last year
- Tutorial files to work with ML for the charge density in molecules and solids☆12Feb 22, 2023Updated 3 years ago
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆25Jan 20, 2026Updated last month