Python module for drawing and rendering ASE (Atomic Simulation Environment) atoms and molecules objects using blender.
☆13May 29, 2022Updated 3 years ago
Alternatives and similar repositories for blase
Users that are interested in blase are comparing it to the libraries listed below
Sorting:
- X3D for Atomic Simulation Environment☆15Nov 8, 2020Updated 5 years ago
- Crystallographic files of common materials, elements, oxides, for visualization in Avogadro☆20Feb 6, 2026Updated 3 weeks ago
- CASTEPconv, a tool to automate convergence calculations with CASTEP☆14Aug 9, 2021Updated 4 years ago
- Quantum ESPRESSO Calculator for Atomic Simulation Environment (ASE).☆17Jul 15, 2023Updated 2 years ago
- Explain a SMARTS using SmartsView (K. Schomburg and M. Rarey)☆17Oct 4, 2021Updated 4 years ago
- Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote e…☆25Feb 16, 2026Updated 2 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆42Feb 1, 2026Updated last month
- The Orthogonalized Linear Combination of Atomic Orbitals package.☆25Updated this week
- Scripts to calculate elastic properties from a set of strained structures☆20Jul 3, 2024Updated last year
- A widget to visualize and edit atomic structures in Jupyter Notebook☆46Feb 20, 2026Updated last week
- Python module for drawing and rendering beautiful atoms and molecules using Blender.☆185Dec 9, 2025Updated 2 months ago
- A quantitative benchmark and analysis of molecular large language models.☆18Jun 3, 2025Updated 9 months ago
- Atomistica is a library of interatomic potentials that is compatible with ASE and LAMMPS☆92Dec 5, 2025Updated 2 months ago
- Dandelion - Codes for automated and efficient sampling of chemical reaction space for MLIP training☆23Mar 7, 2025Updated 11 months ago
- ☆24Jun 16, 2025Updated 8 months ago
- Python interface for VASP☆90Updated this week
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆60Updated this week
- ☆22Mar 18, 2024Updated last year
- Generating Deep Potential with Python☆72Updated this week
- An open-source Python package for creating fast and accurate interatomic potentials.☆343Feb 6, 2026Updated 3 weeks ago
- ☆73May 4, 2023Updated 2 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆51Oct 21, 2025Updated 4 months ago
- ☆30May 27, 2020Updated 5 years ago
- A vectorised implementation of the Debye Scattering Equation on CPU and GPU☆36Dec 19, 2024Updated last year
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆92Jan 13, 2026Updated last month
- A Python library for electronic structure pre/post-processing☆202Jan 29, 2026Updated last month
- A fast, clean, and composable toolkit for molecular modeling☆39Feb 1, 2026Updated last month
- A package for atom-typing as well as applying and disseminating forcefields☆141Updated this week
- python workflow toolkit☆43Dec 23, 2025Updated 2 months ago
- COVID-19 Cases in New York City☆11Mar 26, 2021Updated 4 years ago
- Run and manage EMTO-DFT calculations easily with this Python package☆11Jan 10, 2021Updated 5 years ago
- fast functionalisation of molecules☆39Nov 8, 2021Updated 4 years ago
- ☆10Jun 7, 2023Updated 2 years ago
- This module includes functions that can be used to simulate mechanochemical phenomena.☆11Nov 16, 2021Updated 4 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆38Aug 2, 2018Updated 7 years ago
- Simmate is a full-stack framework for chemistry research.☆36Updated this week
- Fine-tuning Galactica and Gemma to operate on SMILES. Integrates into a molecular optimization algorithm.☆36Feb 20, 2025Updated last year
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Feb 1, 2026Updated last month
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆41Feb 24, 2026Updated last week