A vectorised implementation of the Debye Scattering Equation on CPU and GPU
☆37Jul 21, 2026Updated last week
Alternatives and similar repositories for DebyeCalculator
Users that are interested in DebyeCalculator are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.☆25Oct 2, 2023Updated 2 years ago
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 8 months ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 3 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆88Jul 13, 2026Updated 2 weeks ago
- A flexible and performant framework for training machine learning potentials.☆37Jul 20, 2026Updated last week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- deCIFer is a transformer-based model for crystal structure prediction, generating Crystallographic Information Files (CIFs) directly from…☆15Updated this week
- Package for calculation of small angle scattering models using OpenCL.☆22Updated this week
- A 22.9 million carbon atom dataset☆16Mar 7, 2023Updated 3 years ago
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- Tools for machine learnt interatomic potentials☆49Jul 18, 2026Updated last week
- Text mining synthesis information in metal organic framework☆13Aug 25, 2021Updated 4 years ago
- ☆14Jan 22, 2025Updated last year
- ☆14Dec 14, 2024Updated last year
- Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.☆35Updated this week
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Code for automated fitting of machine learned interatomic potentials.☆155Updated this week
- ☆14Apr 9, 2025Updated last year
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆34May 4, 2026Updated 2 months ago
- Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.…☆13Dec 26, 2022Updated 3 years ago
- ☆15Feb 17, 2025Updated last year
- More efficient and faster version of pyscal☆31May 1, 2026Updated 2 months ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 4 years ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆15May 18, 2026Updated 2 months ago
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 7 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆106Jan 28, 2026Updated 6 months ago
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆42Updated this week
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆22Jul 12, 2026Updated 2 weeks ago
- ☆75Jun 17, 2026Updated last month
- Deep PXRD Crystallography with CDVAE.☆32Jun 27, 2025Updated last year
- Debye's scattering equation & other analysis of atomistic models.☆59Jan 8, 2026Updated 6 months ago
- Tight Binding Machine Learning Toolkit☆47Dec 2, 2025Updated 7 months ago
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Jul 14, 2026Updated 2 weeks ago
- ExaWorks SDK☆11Feb 1, 2024Updated 2 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Computing representations for atomistic machine learning☆82Jul 22, 2026Updated last week
- A code to generate atomic structure with symmetry☆379Updated this week
- Materials science with Python at the atomic-scale☆239Updated this week
- Tools for Phono(3)py power users.☆37Oct 23, 2023Updated 2 years ago
- Equivariant machine learning interatomic potentials in JAX.☆107Apr 25, 2026Updated 3 months ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Dec 24, 2025Updated 7 months ago
- The Input Generator for Forgetful Chemists 🤓☆15Aug 3, 2025Updated 11 months ago