materialsalchemist / oganessonLinks
☆11Updated last month
Alternatives and similar repositories for oganesson
Users that are interested in oganesson are comparing it to the libraries listed below
Sorting:
- Python package for enhancing VASP AIMD simulations and analysis☆13Updated 6 months ago
- Quick tools for materials chemistry☆19Updated last year
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆22Updated 10 months ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Updated 8 months ago
- BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.☆13Updated 2 years ago
- A unified package for post-processing optical properties of point defects from first principles calculation.☆11Updated 2 months ago
- ☆19Updated 7 years ago
- A Benchmarking Framework for Crystal GNNs☆20Updated 2 years ago
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- Automation of VASP DFT workflows with ASE - application scripts☆13Updated 2 years ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated 11 months ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆20Updated 6 years ago
- Vizualisation of Atomic Contributions to Phonon Modes☆13Updated last year
- Some ongoing projects in Zhu's group☆28Updated last year
- zeo++ fork of the LSMO☆22Updated 3 years ago
- This repository contains the official PyTorch implementation of MatRIS.☆16Updated 2 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- A simple walkthrough and template for NEB runs on VASP.☆18Updated 3 years ago
- A Python 3 script to visualise atomic displacement using the Vesta file format☆21Updated 5 years ago
- ☆22Updated 2 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Updated 2 years ago
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Updated 4 months ago
- Online resource for introduction to crystallography at Imperial College London (MATE40004)☆14Updated 3 years ago
- DFT dataset and machine learning models for high entropy alloys☆22Updated last year
- A set of tools and structures for modelling perovskite polytypes☆12Updated 2 years ago
- A collection of files related to machine learning force fields☆23Updated 2 years ago