usnistgov / intermatLinks
Project to setup and analyze interface calculations using density functional theory.
☆22Updated this week
Alternatives and similar repositories for intermat
Users that are interested in intermat are comparing it to the libraries listed below
Sorting:
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated 2 weeks ago
- Deep learning framework for atomistic image data☆34Updated this week
- ☆21Updated last year
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆12Updated 3 weeks ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆46Updated this week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆100Updated 3 weeks ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆24Updated 2 years ago
- New version of dft-book for Quantum Espresso☆45Updated 5 years ago
- ☆43Updated 4 months ago
- Defect analysis modules for pymatgen☆54Updated last week
- Python library written in C++ for calculation of local atomic structural environment☆64Updated 11 months ago
- Generate random alloys and compute various properties☆57Updated 9 months ago
- ☆26Updated 9 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆11Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆20Updated 3 months ago
- This repository contains detailed instructions, input files and data analysis Jupyter notebooks for performing free energy calculations …☆20Updated 4 years ago
- Python package to simulate differential absorption spectra of crystals from first principles☆31Updated 3 weeks ago
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆64Updated last year
- Atomistic Manipulation Toolkit☆36Updated this week
- A widget to visualize and edit atomic structures in Jupyter Notebook☆36Updated 6 months ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆14Updated 2 years ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆73Updated this week
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆36Updated 5 months ago
- A one-stop-shop for handling data in computational spectroscopy☆16Updated 2 weeks ago
- ☆67Updated 2 years ago
- Pymatgen-db provides an addon to the Python Materials Genomics (pymatgen) library (https://pypi.python.org/pypi/pymatgen) that allows the…☆50Updated 3 weeks ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- ☆18Updated 8 months ago