Global Optimizer for Clusters, Interfaces, and Adsorbates
☆52Jan 21, 2026Updated 6 months ago
Alternatives and similar repositories for gocia
Users that are interested in gocia are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ASE interface for fully constant potential with VASP☆45Oct 14, 2024Updated last year
- ☆76Oct 8, 2024Updated last year
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Aug 10, 2026Updated last week
- ☆33Jul 24, 2026Updated 3 weeks 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.
- ☆48Sep 16, 2025Updated 11 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 10 months ago
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆22Updated this week
- Chemical intuition for surface science in a package.☆63May 8, 2026Updated 3 months ago
- ☆90Apr 16, 2025Updated last year
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆98Sep 20, 2025Updated 10 months ago
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆17Feb 15, 2026Updated 6 months ago
- Right into the Saddle: Stereochemistry-Aware Generation of Molecular Transition States☆25Aug 9, 2026Updated last week
- A package to process electrochemical results from atomistic simulations.☆17Jun 5, 2026Updated 2 months 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.
- Electro-Chemical Optimizer☆12Apr 3, 2025Updated last year
- A program to automatically perform microkinetic modeling and generate microkinetic volcano plots for homogeneous catalysis reactions usin…☆17Apr 24, 2026Updated 3 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- A LOBSTER's postprocessor that can automatically plot the output from Local-Orbital Basis Suite Towards Electronic-Structure Reconstructi…☆17Sep 23, 2025Updated 10 months ago
- Automation software for calculating anharmonic phonon properties☆27Jul 3, 2026Updated last month
- GPU Monte Carlo Simulation Code with a taste of RASPA☆98Updated this week
- ☆138May 3, 2026Updated 3 months ago
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- Porosity analysis tool☆19Oct 22, 2021Updated 4 years ago
- 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.
- 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
- Code with CliqueFlowmer model for Optimal Computational Materials Discovery☆17Apr 21, 2026Updated 3 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 9 months ago
- SCAKS-Hub: A flask-powered web app for micro-kinetics analysis☆12Mar 5, 2019Updated 7 years ago
- Internal Coordinate Analysis of Vibrational Modes from QM Calculations.☆30Jul 12, 2026Updated last month
- Input files for ASE-MC manuscript☆33Jul 30, 2026Updated 2 weeks ago
- Tool to analyze the charge evolution in a reaction pathway as derived from the nudged elastic band (NEB) method in VASP☆16Jan 2, 2022Updated 4 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆33Apr 8, 2024Updated 2 years ago
- Python package containing a variety of distance functions for crystals, as well as evaluation metrics for crystal generation.☆32Jun 22, 2026Updated last month
- 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.
- ☆16Nov 29, 2023Updated 2 years ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆82Jun 29, 2026Updated last month
- Particle-mesh based calculations of long-range interactions in PyTorch☆81Aug 3, 2026Updated 2 weeks ago
- train and use graph-based ML models of potential energy surfaces☆128Jul 13, 2026Updated last month
- ☆22Jun 22, 2026Updated last month
- A python library for calculating materials properties from the PES☆149Updated this week
- Automated Complex Generator☆16Dec 16, 2024Updated last year