Skala exchange-correlation functional
β233May 18, 2026Updated last week
Alternatives and similar repositories for skala
Users that are interested in skala are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Automated Complex Generatorβ14Dec 16, 2024Updated last year
- π [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics β¦β100Apr 16, 2026Updated last month
- Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).β25Apr 23, 2026Updated last month
- Compute neighbor lists for atomistic systemsβ80Updated this week
- Train, fine-tune, and manipulate machine learning models for atomistic systemsβ70Updated this week
- End-to-end encrypted cloud storage - Proton Drive β’ AdSpecial offer: 40% Off Yearly / 80% Off First Month. Protect your most important files, photos, and documents from prying eyes.
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamicsβ22Feb 17, 2023Updated 3 years ago
- Create atomistic structures with ASE, rdkit and packmolβ26May 19, 2026Updated last week
- β23Oct 9, 2025Updated 7 months ago
- molecular mechanics optimisationβ18Aug 28, 2023Updated 2 years ago
- Chemical intuition for surface science in a package.β61May 8, 2026Updated 2 weeks ago
- Package to handle integrals over Gaussian-type atomic orbitals.β32Apr 4, 2026Updated last month
- Jupyter notebooks for the lectures of the Introduction to Atomistic Modelingβ38Updated this week
- A Python package for estimating diffusion properties from molecular dynamics simulations.β85May 19, 2026Updated last week
- β11Oct 1, 2025Updated 7 months ago
- Managed hosting for WordPress and PHP on Cloudways β’ AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Collection of tutorials to use the MACE machine learning force field.β57Jan 22, 2026Updated 4 months ago
- Materials science with Python at the atomic-scaleβ235Updated this week
- Statistical Mechanics on Latticesβ96May 14, 2026Updated last week
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.β20Aug 30, 2022Updated 3 years ago
- Calculates self-consistent Fermi level given defect formation energies and the density of states.β14Jan 15, 2020Updated 6 years ago
- Donostia Natural Orbital Functional Softwareβ25May 18, 2026Updated last week
- Mr. Network is a python reaction-network for molecular systemsβ11Jun 22, 2022Updated 3 years ago
- Repository of the data for PLUMED Masterclass 22.3β14Jul 10, 2024Updated last year
- MatAgent: A generative framework for interpretable and targeted inorganic materials design using diffusion-based generation, property preβ¦β15Dec 11, 2025Updated 5 months ago
- Deploy on Railway without the complexity - Free Credits Offer β’ AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- A plugin to use Nvidia GPU in PySCF packageβ304Updated this week
- A Newtonian message passing network for deep learning of interatomic potentials and forcesβ46Apr 28, 2026Updated 3 weeks ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output fβ¦β35Apr 27, 2026Updated 3 weeks ago
- Machine Learned Interatomic Potential Toolsβ25May 19, 2026Updated last week
- Python interface for Enhanced Monte Carlo (EMC)β23Apr 27, 2026Updated 3 weeks ago
- A general graph neural network for the prediction of reaction-level propertiesβ10Dec 12, 2024Updated last year
- Automated creation and manipulation of chemical reaction networks (CRNs) in heterogeneous catalysis, powered by state-of-the-art ML evaluβ¦β83May 8, 2026Updated 2 weeks ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput executionβ¦β13Apr 8, 2024Updated 2 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eqβ¦β33Jan 12, 2026Updated 4 months ago
- 1-Click AI Models by DigitalOcean Gradient β’ AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Python package for enhancing VASP AIMD simulations and analysisβ13Jul 1, 2025Updated 10 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.β13Feb 13, 2024Updated 2 years ago
- β12Oct 9, 2025Updated 7 months ago
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstructionβ15Sep 5, 2023Updated 2 years ago
- Molecular structure optimizerβ130May 19, 2026Updated last week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithmsβ29Updated this week
- A fully featured ASE calculator for xTBβ25Oct 21, 2024Updated last year