deepmodeling / dflowLinks
Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows as the workflow engine.
☆73Updated last month
Alternatives and similar repositories for dflow
Users that are interested in dflow are comparing it to the libraries listed below
Sorting:
- DeePMD-kit plugin for various graph neural network models☆49Updated this week
- a package for developing machine learning-based chemically accurate energy and density functional models☆113Updated 6 months ago
- 2nd generation of the Deep Potential GENerator☆40Updated last month
- Generating Deep Potential with Python☆70Updated last week
- A Python software package for saddle point optimization and minimization of atomic systems.☆120Updated last month
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆90Updated last month
- Code for automated fitting of machine learned interatomic potentials.☆126Updated 3 weeks ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 7 months ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆125Updated 5 months ago
- A Python library for building atomic neural networks☆120Updated 3 weeks ago
- A package to process electrochemical results from atomistic simulations.☆15Updated 3 months ago
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆180Updated last month
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- Python Cp2k interface☆99Updated 3 years ago
- A toolkit featured artificial intelligence × ab initio for computational chemistry research.☆77Updated last month
- Official implementation of DeepDFT model☆84Updated 2 years ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆54Updated last month
- ☆48Updated 3 years ago
- ☆62Updated 10 months ago
- JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields☆71Updated last year
- ☆104Updated this week
- A Python Package to Automate Thermodynamic Integration Calculations for Free Energy☆30Updated this week
- General purpose tools for high-throughput catalysis☆96Updated 5 months ago
- Object-oriented refactoring of the YARP package☆20Updated last month
- Deprecated - see `pair_nequip_allegro`☆44Updated 6 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆71Updated last year
- AI-enhanced computational chemistry☆113Updated last week
- Automated discovery of reaction Mechanisms and Kinetics☆25Updated 4 months ago
- ☆30Updated last year
- Gromacs to Lammps simulation converter☆86Updated last year