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 4 months ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 7 months ago
- Deep PXRD Crystallography with CDVAE.☆29Jun 27, 2025Updated 9 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆80Apr 8, 2026Updated last week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- 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☆29Mar 2, 2026Updated last month
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆17Mar 30, 2026Updated 2 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆101Jan 28, 2026Updated 2 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.☆21Updated this week
- Deploy open-source AI quickly and easily - Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Tools for machine learnt interatomic potentials☆44Apr 10, 2026Updated last week
- Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations☆17Nov 28, 2023Updated 2 years ago
- ☆13Apr 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
- The Input Generator for Forgetful Chemists 🤓☆13Aug 3, 2025Updated 8 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 8 months ago
- ☆74May 4, 2023Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 3 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…☆41Updated this week
- Computing representations for atomistic machine learning☆80Apr 2, 2026Updated 2 weeks ago
- 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☆233Apr 8, 2026Updated last week
- Debye's scattering equation & other analysis of atomistic models.☆59Jan 8, 2026Updated 3 months ago
- A code to generate atomic structure with symmetry☆360Apr 7, 2026Updated last week
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Tools for Phono(3)py power users.☆36Oct 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 3 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago
- Tight Binding Machine Learning Toolkit☆45Dec 2, 2025Updated 4 months ago
- Compute neighbor lists for atomistic systems☆74Apr 10, 2026Updated last week
- tools for graph-based machine-learning potentials in jax☆26Apr 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