dft-dutoit / XPOTLinks
Cross-platform Optimizer for ML Interatomic Potentials
☆19Updated last month
Alternatives and similar repositories for XPOT
Users that are interested in XPOT are comparing it to the libraries listed below
Sorting:
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated 2 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 9 months ago
- ☆24Updated 2 weeks ago
- 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…☆45Updated last month
- MACE_Osaka24 models☆17Updated 8 months ago
- ☆21Updated last year
- A collection of files related to machine learning force fields☆21Updated last year
- Phonons from ML force fields☆23Updated last month
- Random symmetric initialization of crystals☆22Updated 7 years ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated last week
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated 2 weeks ago
- dataset augmentation for atomistic machine learning☆20Updated last month
- ☆28Updated last month
- python workflow toolkit☆42Updated last week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated 2 weeks ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆62Updated 2 weeks ago
- TB3Py: Two- and three-body tight-binding calculations for materials☆17Updated 10 months ago
- Alchemical machine learning interatomic potentials☆29Updated 9 months ago
- Tutorial exercises for the OPTIMADE API☆16Updated last year
- Heat-conductivity benchmark test for foundational machine-learning potentials☆23Updated 3 weeks ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated 11 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 4 months ago
- Active Learning for Machine Learning Potentials☆56Updated last week
- materials science related animations☆11Updated 7 months ago
- A fully featured ASE calculator for xTB☆21Updated 10 months ago
- ML potentials via transfer learning☆18Updated this week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated 2 weeks ago
- Reproduction of CGCNN for predicting material properties☆22Updated this week