JaGeo / TutorialAtomate2ForcefieldsLinks
Tutorial to learn basic features of atomate2
☆15Updated last year
Alternatives and similar repositories for TutorialAtomate2Forcefields
Users that are interested in TutorialAtomate2Forcefields are comparing it to the libraries listed below
Sorting:
- Quick Uncertainty and Entropy via STructural Similarity☆56Updated 3 weeks ago
- ☆17Updated 10 months ago
- Tools for machine learnt interatomic potentials☆42Updated last week
- python workflow toolkit☆43Updated last month
- Cross-platform Optimizer for ML Interatomic Potentials☆23Updated 5 months ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆18Updated last month
- Python bindings for the `buildcell` program for Ab Initio Random Structure Searching (AIRSS)☆19Updated last month
- ☆30Updated 6 months ago
- Alchemical machine learning interatomic potentials☆33Updated last year
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated 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…☆20Updated last year
- ☆42Updated last week
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆21Updated last year
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated last year
- Heat-conductivity benchmark test for foundational machine-learning potentials☆29Updated last week
- A pymatgen addon for parsing Quantum ESPRESSO files☆30Updated last year
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆58Updated 2 months ago
- Software for evaluating pareto-optimal synthesis pathways☆24Updated last year
- ☆11Updated last year
- Phonons from ML force fields☆23Updated 6 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 10 months ago
- Library for Crystal Symmetry in Rust☆69Updated this week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆88Updated last week
- Python package to interact with high-dimensional representations of the chemical elements☆49Updated last week
- Random symmetric initialization of crystals☆25Updated 8 years ago
- A RL framework for Crystal Structure Generation using GRPO☆38Updated last week
- ☆22Updated last year
- materials science related animations☆13Updated last year
- A collection of files related to machine learning force fields☆22Updated 2 years ago
- ☆42Updated last week