atomicarchitects / phonax
☆18Updated 10 months ago
Alternatives and similar repositories for phonax:
Users that are interested in phonax are comparing it to the libraries listed below
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated 3 weeks ago
- python workflow toolkit☆37Updated last week
- Compute neighbor lists for atomistic systems☆36Updated this week
- GRACE models and gracemaker (as implemented in TensorPotential package)☆27Updated last month
- Some tutorial-style examples for validating machine-learned interatomic potentials☆30Updated last year
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated this week
- Phonons from ML force fields☆17Updated 3 weeks ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆16Updated 4 months ago
- tools for machine learning in condensed matter physics and quantum chemistry☆34Updated 2 years ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆30Updated this week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆31Updated this week
- ☆12Updated 9 months ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- ☆38Updated this week
- Cross-platform Optimizer for ML Interatomic Potentials☆14Updated 2 months ago
- Random symmetric initialization of crystals☆20Updated 7 years ago
- ☆24Updated 9 months ago
- ⚛ download and manipulate atomistic datasets☆39Updated last month
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆18Updated last year
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆16Updated 8 months ago
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆65Updated last week
- Collection of Tutorials on Machine Learning Interatomic Potentials☆14Updated 6 months ago
- Code Repository for "Direct prediction of phonon density of states with Euclidean neural network"☆27Updated 2 years ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆14Updated 3 months ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆17Updated 3 months ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆25Updated 2 weeks ago
- An algorithm to match crystal structures atom-to-atom☆52Updated last year
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆10Updated 6 months ago