Skala exchange-correlation functional
☆223Apr 22, 2026Updated 2 weeks ago
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☆14Dec 16, 2024Updated last year
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆98Apr 16, 2026Updated 2 weeks ago
- Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).☆25Apr 23, 2026Updated last week
- Compute neighbor lists for atomistic systems☆79Apr 24, 2026Updated last week
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆68Updated this week
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- 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☆25Apr 27, 2026Updated last week
- ☆24Oct 9, 2025Updated 6 months ago
- molecular mechanics optimisation☆18Aug 28, 2023Updated 2 years ago
- Chemical intuition for surface science in a package.☆59Mar 30, 2026Updated last month
- Package to handle integrals over Gaussian-type atomic orbitals.☆32Apr 4, 2026Updated last month
- Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling☆38Apr 20, 2026Updated 2 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆84Apr 15, 2026Updated 3 weeks ago
- ☆11Oct 1, 2025Updated 7 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Collection of tutorials to use the MACE machine learning force field.☆55Jan 22, 2026Updated 3 months ago
- Materials science with Python at the atomic-scale☆234Apr 20, 2026Updated 2 weeks ago
- Statistical Mechanics on Lattices☆96Updated this week
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆20Aug 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☆24Apr 13, 2026Updated 3 weeks ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- A plugin to use Nvidia GPU in PySCF package☆302Updated this week
- Repository of the data for PLUMED Masterclass 22.3☆14Jul 10, 2024Updated last year
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated last week
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆35Apr 27, 2026Updated last week
- Machine Learned Interatomic Potential Tools☆25Apr 27, 2026Updated last week
- Python interface for Enhanced Monte Carlo (EMC)☆22Apr 27, 2026Updated last week
- 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, allowing the evaluation of species a…☆83Updated this 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
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆32Jan 12, 2026Updated 3 months ago
- Python package for enhancing VASP AIMD simulations and analysis☆13Jul 1, 2025Updated 10 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆13Feb 13, 2024Updated 2 years ago
- ☆13Oct 9, 2025Updated 6 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☆29Apr 27, 2026Updated last week
- Molecular structure optimizer☆130Dec 17, 2022Updated 3 years ago
- A fully featured ASE calculator for xTB☆24Oct 21, 2024Updated last year
- Advancing molecular machine learning representations with stereoelectronics-infused molecular graphs☆34Feb 9, 2026Updated 2 months ago