Collection of ANalysis DEsigned for Large-scale Atomic simulations
☆13Jan 21, 2025Updated last year
Alternatives and similar repositories for Candela
Users that are interested in Candela are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆264Jun 3, 2026Updated last week
- High-throughput simulation for crystalline interfaces☆20Updated this week
- ☆14Nov 20, 2025Updated 6 months ago
- Plane-Wave density-functional theory (DFT) development for NWChemEx electronic structure software☆13Updated this week
- ☆19May 13, 2026Updated 3 weeks ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Nov 29, 2020Updated 5 years ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆200Feb 5, 2026Updated 4 months ago
- A code for generating irreducible site-occupancy configurations☆55Dec 19, 2023Updated 2 years ago
- mumax3 calculator.☆27Jun 1, 2026Updated last week
- ☆14Updated this week
- A Python package for manipulating atomistic data of software in computational science☆250Jun 1, 2026Updated last week
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Apr 18, 2019Updated 7 years ago
- Fine-tuning and distillation workflow for pretrained atomic potentials☆37Feb 11, 2026Updated 3 months ago
- ☆25May 7, 2026Updated last month
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, mole…☆46Feb 16, 2024Updated 2 years ago
- Simulate multilayer magnetic structures in Python and C++☆48Apr 26, 2026Updated last month
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆31Nov 14, 2023Updated 2 years ago
- IQmol version 3☆36Apr 9, 2026Updated 2 months ago
- some toolkits for VASP☆35Apr 30, 2021Updated 5 years ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆48May 29, 2026Updated last week
- Ab initio tight binding simuation package☆39Dec 3, 2025Updated 6 months ago
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆30Jan 21, 2021Updated 5 years ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆154Jun 27, 2024Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ABACUS开源软件的中文用户文档☆46May 14, 2026Updated 3 weeks ago
- 2nd generation of the Deep Potential GENerator☆40May 25, 2026Updated 2 weeks ago
- Deep learning for molecules quantum chemistry properties prediction☆40Apr 14, 2021Updated 5 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆54Jun 28, 2018Updated 7 years ago
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆71Apr 21, 2026Updated last month
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆55Updated this week
- Python Cp2k interface☆103Jun 7, 2022Updated 4 years ago
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆112Feb 13, 2024Updated 2 years ago
- A repository for implementing graph network models based on atomic structures.☆110Aug 8, 2024Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A swiss army knife to generate proton-disordered ice structures.☆81Feb 13, 2026Updated 3 months ago
- Computational Materials Science(Book)☆128May 9, 2026Updated last month
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆82Apr 20, 2026Updated last month
- The UppASD package is a simulation tool for atomistic spin dynamics and Monte Carlo simulations of Heisenberg spin systems.☆97May 27, 2026Updated last week
- Quantum Lattice Model Simulator Package☆99Updated this week
- 《现代量子化学》汉化版☆181Updated this week
- LAMMPS interface for phonon calculations using phonopy☆94Nov 5, 2025Updated 7 months ago