janosh / ffononsLinks
Phonons from ML force fields
☆21Updated this week
Alternatives and similar repositories for ffonons
Users that are interested in ffonons are comparing it to the libraries listed below
Sorting:
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆13Updated 2 weeks ago
- A Benchmarking Framework for Crystal GNNs☆19Updated last year
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆11Updated 2 months ago
- ☆21Updated 2 weeks ago
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- Heat-conductivity benchmark test for foundational machine-learning potentials☆23Updated 5 months ago
- Random symmetric initialization of crystals☆22Updated 7 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆28Updated last month
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 8 months ago
- Quick tools for materials chemistry☆17Updated last year
- Tools for machine learnt interatomic potentials☆33Updated last week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆37Updated last week
- Cross-platform Optimizer for ML Interatomic Potentials☆19Updated this week
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆18Updated 3 weeks ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆14Updated 11 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆45Updated 3 weeks ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- A pymatgen addon for parsing Quantum ESPRESSO files☆23Updated 7 months ago
- zeo++ fork of the LSMO☆15Updated 2 years ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆18Updated 9 months ago
- ☆17Updated 4 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆33Updated 2 months ago
- Generate symmetrized force constants☆22Updated this week
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆38Updated 4 months ago
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆65Updated this week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 4 months ago
- Wyckoff Inorganic Crystal Generator Framework☆22Updated 4 months ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 2 months ago