stfc / janus-coreLinks
Tools for machine learnt interatomic potentials
☆41Updated 3 weeks ago
Alternatives and similar repositories for janus-core
Users that are interested in janus-core are comparing it to the libraries listed below
Sorting:
- Cross-platform Optimizer for ML Interatomic Potentials☆21Updated 4 months ago
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- ☆35Updated 3 weeks ago
- Alchemical machine learning interatomic potentials☆32Updated last year
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated last year
- dataset augmentation for atomistic machine learning☆21Updated last month
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆54Updated 2 weeks ago
- ⚛ download and manipulate atomistic datasets☆48Updated last month
- ☆11Updated last year
- ☆17Updated 9 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆29Updated 5 months ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆17Updated 3 weeks ago
- A fully featured ASE calculator for xTB☆22Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 9 months ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆28Updated last year
- Calculation of vibrational spectra with quantum nuclear motion☆12Updated last year
- ☆12Updated this week
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆51Updated last week
- python workflow toolkit☆45Updated 2 weeks ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Phonons from ML force fields☆23Updated 5 months ago
- MACE_Osaka24 models☆24Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 2 months ago
- Random symmetric initialization of crystals☆25Updated 8 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆85Updated last week
- materials science related animations☆13Updated 11 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆11Updated 3 weeks ago