JaGeo / TutorialAtomate2ForcefieldsLinks
Tutorial to learn basic features of atomate2
☆14Updated last year
Alternatives and similar repositories for TutorialAtomate2Forcefields
Users that are interested in TutorialAtomate2Forcefields are comparing it to the libraries listed below
Sorting:
- ☆17Updated 6 months ago
- Tools for machine learnt interatomic potentials☆38Updated last week
- Quick Uncertainty and Entropy via STructural Similarity☆49Updated 2 weeks ago
- ☆27Updated last month
- A collection of files related to machine learning force fields☆21Updated last year
- Heat-conductivity benchmark test for foundational machine-learning potentials☆27Updated 2 months ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆24Updated 10 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆35Updated last year
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated last week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 6 months ago
- Cross-platform Optimizer for ML Interatomic Potentials☆19Updated last month
- ☆12Updated last week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆46Updated last month
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆69Updated 3 weeks ago
- Alchemical machine learning interatomic potentials☆32Updated 11 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆12Updated 3 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- Python package to interact with high-dimensional representations of the chemical elements☆45Updated last week
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆18Updated last year
- Library for Crystal Symmetry in Rust☆57Updated last week
- ⚛ download and manipulate atomistic datasets☆47Updated 9 months ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated 11 months ago
- dataset augmentation for atomistic machine learning☆20Updated 3 months ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆19Updated 10 months ago
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆19Updated last year
- Phonons from ML force fields☆23Updated 3 months ago
- python workflow toolkit☆43Updated last month
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆26Updated 8 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated last week
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year