Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows as the workflow engine.
☆83Jan 21, 2026Updated 8 months ago
Alternatives and similar repositories for dflow
Users that are interested in dflow are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- 2nd generation of the Deep Potential GENerator☆43Sep 21, 2026Updated 2 weeks ago
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆62Sep 28, 2026Updated last week
- ☆45Apr 13, 2026Updated 5 months ago
- APEX: Alloy Properties EXplorer using simulations☆48Jul 27, 2026Updated 2 months ago
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆400Sep 17, 2026Updated 3 weeks 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.
- Reinforced dynamics☆53Mar 31, 2025Updated last year
- Lecture materials for: Ab initio methods in solid state physics.☆31Jan 4, 2026Updated 9 months ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆120Apr 28, 2025Updated last year
- For advanced physics-driven combined with neural network enhancement force field.☆19Mar 9, 2026Updated 7 months ago
- An interactive viewer☆14Jun 17, 2020Updated 6 years ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆14Feb 13, 2024Updated 2 years ago
- J. Comp. Chem. 2020, 41, 790-799☆12Nov 21, 2019Updated 6 years ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆294Updated this week
- A Python package for manipulating atomistic data of software in computational science☆254Sep 28, 2026Updated last week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- AutoTST: A framework to perform automated transition state theory calculations☆51Jul 14, 2026Updated 2 months ago
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆199Jul 21, 2026Updated 2 months ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 3 months ago
- TFN layers built using Tensorflow 2☆15Jul 15, 2021Updated 5 years ago
- Collecting a variety of Agent-Ready tool modules☆90Apr 9, 2026Updated 6 months ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆29May 1, 2021Updated 5 years ago
- A set of python scripts for automating iterative the iterative Boltzmann inversion method using LAMMPS.☆14Jun 10, 2015Updated 11 years ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆103Sep 28, 2026Updated last week
- rid☆25Aug 15, 2021Updated 5 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.
- python workflow toolkit☆42Aug 22, 2026Updated last month
- Correlation: A high-performance, Material Design GUI tool for the structural and dynamic analysis of liquids, amorphous solids, and cryst…☆22Updated this week
- A Python Package to Automate Thermodynamic Integration Calculations for Free Energy☆44Sep 28, 2026Updated last week
- Mirror of pDynamo computational chemistry software, which does not currently use a public version control repository☆10Feb 23, 2017Updated 9 years ago
- CrySPY is a crystal structure prediction tool written in Python.☆154Sep 6, 2026Updated last month
- General purpose tools for high-throughput catalysis☆106May 20, 2025Updated last year
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆31Aug 6, 2021Updated 5 years ago
- ☆20Feb 6, 2026Updated 8 months ago
- MCP tools to connect LLMs and ABACUS jobs☆29Apr 7, 2026Updated 6 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- A deep learning package for many-body potential energy representation and molecular dynamics☆2,054Updated this week
- rNets: A standalone package to visualize reaction networks☆17Oct 18, 2024Updated last year
- ☆18Jul 29, 2024Updated 2 years ago
- Repository with conda recipes for LAMMPS, GROMACS, etc (WIP)☆11Apr 11, 2024Updated 2 years ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆275Updated this week
- ☆68Oct 9, 2025Updated last year
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆255Updated this week