High-throughput workflows to calculate surface energies of solids.
☆12Jun 24, 2024Updated last year
Alternatives and similar repositories for surfflow
Users that are interested in surfflow are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆39Apr 6, 2026Updated last week
- Backend for the Catalysis-hub database build with Flask, GraphQL and SQLAlchemy☆13Nov 24, 2025Updated 4 months ago
- An API btw Quantum ESPRESSO and Python☆20Jan 28, 2022Updated 4 years ago
- ☆12Sep 1, 2025Updated 7 months ago
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years 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.
- A Multi-objective Multi-fidelity acquisition function for Bayesian optimization based on EHVI method.☆14May 18, 2022Updated 3 years ago
- Efficiently design and manage flexible workflows with AiiDA, featuring an interactive GUI, checkpoints, provenance tracking, and remote e…☆26Mar 2, 2026Updated last month
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆29May 8, 2025Updated 11 months ago
- Threaded implementation of grid-based Bader charge analysis.☆17Oct 19, 2023Updated 2 years ago
- A standalone React.js/Redux based web application for the design and visualization of atomistic materials structures. Used at Mat3ra.com …☆14Feb 5, 2026Updated 2 months ago
- This Python script, get_VDOS.py, is designed to calculate the Vibrational Density of States (VDOS) from molecular dynamics trajectory fil…☆15Nov 27, 2023Updated 2 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆42Apr 1, 2026Updated last week
- Comprehensive Benchmark for Protein-Peptide Complex Structure Prediction with AlphaFold3☆20Sep 4, 2025Updated 7 months ago
- ☆63Mar 30, 2026Updated 2 weeks ago
- 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.
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆31Jan 12, 2026Updated 3 months ago
- ☆12Mar 27, 2026Updated 2 weeks ago
- [ICML'24] Adsorbate Placement via Conditional Denoising Diffusion☆23May 9, 2024Updated last year
- Submit slurm cluster job(Sbatch) inside python and avoid shell script. Submission cmd can be customized to add more options.☆14Sep 6, 2020Updated 5 years ago
- Reproduce partial features of DeePMD-kit using PyTorch.☆19Dec 14, 2021Updated 4 years ago
- Python package to construct free energy profiles from biased molecular simulation data using both log-likelihood maximization and self-co…☆21Jun 27, 2024Updated last year
- A Python library for automatic logging in some websites with some practical functions☆21Oct 5, 2020Updated 5 years ago
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆14Jan 23, 2026Updated 2 months ago
- a universal molecular interaction modeling platform based on AlphaFold3, supporting structure prediction and analysis for various recepto…☆50Nov 20, 2025Updated 4 months 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 module for drawing and rendering beautiful atoms and molecules using Blender.☆189Dec 9, 2025Updated 4 months ago
- A set of tools and structures for modelling perovskite polytypes☆12Jun 18, 2023Updated 2 years ago
- Generating Deep Potential with Python☆72Apr 2, 2026Updated last week
- Molecular graph deep sets learning for mixture property modeling.☆32Jan 28, 2025Updated last year
- 基于python的PLUMED的可视化界面开发☆12Jan 8, 2025Updated last year
- SPPARKS Kinetic and Metropolis Monte Carlo simulator☆85Oct 14, 2025Updated 6 months ago
- ☆12Updated this week
- PAPRECA hybrid off-lattice kinetic Monte Carlo/molecular dynamics (kMC/MD) simulator☆15Updated this week
- A Julia package for fitting the equation of state of solids, and more☆16Sep 18, 2025Updated 6 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Aug 26, 2025Updated 7 months ago
- This is a simple binary reader for Neware .nda files. It is based on the excellent work already done by thebestpatrick, who published the…☆26Mar 2, 2026Updated last month
- An introduction course about scientific computing and research for the first year undergraduates taught at Fudan University.☆10Nov 6, 2025Updated 5 months ago
- A pytorch toolbox designed for experimentation using a generalization of the Resnet design.☆15Jul 6, 2023Updated 2 years ago
- Program Package for Sampling, Training and Applying ML-based Potential models☆12Apr 7, 2026Updated last week
- A brain for self-driving laboratories☆48May 21, 2025Updated 10 months ago
- The library for pooling in Graph Neural Networks made for Pytorch Geometric☆57Mar 31, 2026Updated 2 weeks ago