A vectorised implementation of the Debye Scattering Equation on CPU and GPU
☆37Dec 19, 2024Updated last year
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 5 months ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 8 months ago
- Deep PXRD Crystallography with CDVAE.☆29Jun 27, 2025Updated 10 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆84Apr 15, 2026Updated 3 weeks ago
- 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.
- Simple HPC queuing system adapter for Python on based jinja templates to automate the submission script creation.☆34Updated this week
- More efficient and faster version of pyscal☆30May 1, 2026Updated last week
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆17Apr 26, 2026Updated last week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆102Jan 28, 2026Updated 3 months ago
- A 22.9 million carbon atom dataset☆16Mar 7, 2023Updated 3 years ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- ☆13Dec 14, 2024Updated last year
- ☆14Jan 22, 2025Updated last year
- Package for calculation of small angle scattering models using OpenCL.☆21May 1, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Tools for machine learnt interatomic potentials☆44Apr 27, 2026Updated last week
- ☆14Apr 9, 2025Updated last year
- Contains Jupyter notebooks and other materials prepared for the course Numerical Methods offered at TIFR Hyderabad (https://moldis-group.…☆12Dec 26, 2022Updated 3 years ago
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆18Nov 28, 2023Updated 2 years ago
- The Input Generator for Forgetful Chemists 🤓☆13Aug 3, 2025Updated 9 months ago
- Text mining synthesis information in metal organic framework☆13Aug 25, 2021Updated 4 years ago
- A Python package for adding uncertainties to neural network models of chemical systems.☆27Jul 5, 2022Updated 3 years ago
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆15Jul 30, 2025Updated 9 months ago
- ☆74May 4, 2023Updated 3 years 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.
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 4 months ago
- OMNI-P2x: A universal neural network potential for excited states☆13Mar 19, 2026Updated last month
- Euphonic is a Python package for efficient simulation of phonon bandstructures, density of states and inelastic neutron scattering intens…☆41Apr 29, 2026Updated last week
- Computing representations for atomistic machine learning☆80Apr 2, 2026Updated last month
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated this week
- ExaWorks SDK☆11Feb 1, 2024Updated 2 years ago
- Materials science with Python at the atomic-scale☆234Updated this week
- Debye's scattering equation & other analysis of atomistic models.☆59Jan 8, 2026Updated 4 months ago
- A code to generate atomic structure with symmetry☆368Apr 21, 2026Updated 2 weeks ago
- 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.
- Tools for Phono(3)py power users.☆37Oct 23, 2023Updated 2 years ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Dec 24, 2025Updated 4 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 6 months ago
- Tight Binding Machine Learning Toolkit☆46Dec 2, 2025Updated 5 months ago
- Compute neighbor lists for atomistic systems☆79Updated this week
- tools for graph-based machine-learning potentials in jax☆27Apr 9, 2024Updated 2 years ago
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆18May 31, 2022Updated 3 years ago