Advanced data SCiEnce toolkit for Non-Data scientists
☆68Oct 20, 2025Updated 4 months ago
Alternatives and similar repositories for ASCENDS
Users that are interested in ASCENDS are comparing it to the libraries listed below
Sorting:
- This code contributes to predict any properties (heat of formation and crystal data) from a DFT learning database by a supervised machine…☆10Aug 25, 2021Updated 4 years ago
- Materials informatics framework for ab initio data repositories☆18Aug 16, 2022Updated 3 years ago
- A toolkit for automatic calculation and analysis of elastic constants☆54Mar 20, 2024Updated last year
- ☆12Feb 24, 2026Updated last week
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆18Dec 18, 2022Updated 3 years ago
- A tool for finding optimized SQS structures tool written in C++☆64Updated this week
- Run and manage EMTO-DFT calculations easily with this Python package☆11Jan 10, 2021Updated 5 years ago
- This repository will house information and code examples of pulling thermodynamic data from metal alloy systems from the NIST alloy data …☆12Jun 2, 2022Updated 3 years ago
- A suite of computational materials science tools.☆142Apr 3, 2024Updated last year
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆22Oct 15, 2024Updated last year
- Python python toolset for Structure-Informed Property and Feature Engineering with Neural Networks. It offers unique advantages through (…☆24Jan 20, 2026Updated last month
- ☆12Aug 8, 2021Updated 4 years ago
- ☆22Apr 15, 2025Updated 10 months ago
- Band alignment plotting tool☆26Mar 28, 2025Updated 11 months ago
- Specification of a common REST API for access to materials databases☆103Feb 6, 2026Updated 3 weeks ago
- Implementation of STN (Spatial Transformer Network) and ICSTN (Inverse Compositional Spatial Transformer Networks) in Tensorlayer to pred…☆16Dec 6, 2021Updated 4 years ago
- 高通量建立vasp模型和批量分析模型性质(High throughput VASP model and batch analysis model properties)☆13Aug 23, 2021Updated 4 years ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 2 years ago
- This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical prop…☆11Oct 31, 2024Updated last year
- DeepH-dock seamlessly integrates deep learning with first-principles calculations. It serves as a modular and extensible bridge, function…☆29Updated this week
- ☆13Nov 16, 2022Updated 3 years ago
- Accelerated design for high entropy alloys based on machine learning and multi-objective optimization☆12Dec 27, 2023Updated 2 years ago
- Minimalistic and fast HTML5 visualization of chemical structures in CIF, POSCAR, and OPTIMADE formats☆28Jan 9, 2026Updated last month
- Tutorials of codes such as VASP, Quantum Espresso and Lammps☆14Sep 13, 2025Updated 5 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 4 months ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- Python Processing Tool for Vasp Ipnut/Output☆13Jul 6, 2023Updated 2 years ago
- Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.☆16Nov 17, 2023Updated 2 years ago
- Datasets to be used by ESPEI. CC-BY-4.0☆14Oct 9, 2021Updated 4 years ago
- ☆14Jul 13, 2022Updated 3 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 6 months ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Aug 6, 2021Updated 4 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆51Oct 21, 2025Updated 4 months ago
- plug-n-play black box optimizer for high-throughput computing☆51Mar 8, 2023Updated 2 years ago
- A Python library for reading and writing Wannier90 files☆17May 30, 2024Updated last year
- [NPJ Com Mat 2023 | Small 2024] Machine Learning Algorithm : outlier identifying, feature selection☆14Jan 21, 2026Updated last month
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 2 years ago
- ☆11Mar 16, 2021Updated 4 years ago