Skala exchange-correlation functional
☆241Jun 30, 2026Updated this 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 Generator☆13Dec 16, 2024Updated last year
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆104Jun 20, 2026Updated 2 weeks ago
- Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).☆25Apr 23, 2026Updated 2 months ago
- Compute neighbor lists for atomistic systems☆82Jun 24, 2026Updated last week
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆74Jun 29, 2026Updated last week
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- Create atomistic structures with ASE, rdkit and packmol☆27Jun 22, 2026Updated last week
- ☆23Oct 9, 2025Updated 8 months ago
- molecular mechanics optimisation☆18Aug 28, 2023Updated 2 years ago
- Chemical intuition for surface science in a package.☆61May 8, 2026Updated last month
- Package to handle integrals over Gaussian-type atomic orbitals.☆32Apr 4, 2026Updated 3 months ago
- Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling☆38May 22, 2026Updated last month
- ☆18Apr 26, 2026Updated 2 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆86Jun 22, 2026Updated 2 weeks ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆11Oct 1, 2025Updated 9 months ago
- Collection of tutorials to use the MACE machine learning force field.☆62Jan 22, 2026Updated 5 months ago
- Materials science with Python at the atomic-scale☆238Updated this week
- Statistical Mechanics on Lattices☆98Updated this week
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆21Aug 30, 2022Updated 3 years ago
- Calculates self-consistent Fermi level given defect formation energies and the density of states.☆14Jan 15, 2020Updated 6 years ago
- Donostia Natural Orbital Functional Software☆26May 18, 2026Updated last month
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- MatAgent: A generative framework for interpretable and targeted inorganic materials design using diffusion-based generation, property pre…☆18Dec 11, 2025Updated 6 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Repository of the data for PLUMED Masterclass 22.3☆15Jul 10, 2024Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 2 months ago
- A plugin to use Nvidia GPU in PySCF package☆317Jun 28, 2026Updated last week
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆35Jun 27, 2026Updated last week
- Machine Learned Interatomic Potential Tools☆25Updated this week
- Python interface for Enhanced Monte Carlo (EMC)☆24Apr 27, 2026Updated 2 months ago
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- Automated creation and manipulation of chemical reaction networks (CRNs) in heterogeneous catalysis, powered by state-of-the-art ML evalu…☆85Jun 26, 2026Updated last week
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years 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.
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆33Jun 25, 2026Updated last week
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated last year
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆13Feb 13, 2024Updated 2 years ago
- ☆12Oct 9, 2025Updated 8 months ago
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Sep 5, 2023Updated 2 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Jun 22, 2026Updated last week
- Molecular structure optimizer☆130Jun 26, 2026Updated last week