Peng-Gaoresearchgroup / External_Li_supplyLinks
☆10Updated 10 months ago
Alternatives and similar repositories for External_Li_supply
Users that are interested in External_Li_supply are comparing it to the libraries listed below
Sorting:
- Code used to reproduce the hierarchical cluster analysis figures in the article.☆14Updated last year
- Project to setup and analyze interface calculations using density functional theory.☆23Updated 4 months ago
- Deep learning for crystal-structure recognition and analysis of atomic structures☆42Updated last year
- A Python package for LAMMPS analysis tools☆14Updated 9 months ago
- First-principles calculated elastic and mechanical properties of 2D materials and their heterostructures☆16Updated last year
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 4 months ago
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆21Updated 3 months ago
- Graphic user interface (GUI) for the battery database.☆16Updated 2 years ago
- This Python package is designed for mapping the solution space of machine learning models. An understanding of the organisation of the so…☆20Updated 4 months ago
- Input script for Monte Carlo (GCMC) simulations☆20Updated last year
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Updated 4 years ago
- A script for calculating Fermi-Softness.☆13Updated 3 years ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆47Updated last week
- Point symmetry analysis tool for theoretical chemistry objects☆21Updated last month
- A software for automating materials science computations☆33Updated 2 months ago
- MCP tools to connect LLMs and ABACUS jobs☆18Updated last week
- code for ZStruct-2☆14Updated last year
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆22Updated 2 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Electronegativity equilibration model for atomic partial charges☆21Updated 2 months ago
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆22Updated 10 months ago
- Quasiclassical and classical dynamics with Gaussian☆12Updated 4 years ago
- New version of dft-book for Quantum Espresso☆47Updated 5 years ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated 2 years ago
- A wrapper for many computational codes of thermal conductivity☆27Updated 3 years ago
- calculate chemical bond strength in solids, surfaces and molecules☆23Updated 4 months ago
- RPMD and rate constant calculations on black-box potential energy surfaces☆15Updated 3 weeks ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Repository for UCSD NANO 266 Quantum Mechanical Modelling of Materials☆22Updated last year