dptech-corp / dflowLinks
☆44Updated last week
Alternatives and similar repositories for dflow
Users that are interested in dflow are comparing it to the libraries listed below
Sorting:
- Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows…☆79Updated 3 months ago
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆53Updated 2 weeks ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆117Updated 8 months ago
- python library for atomistic machine learning☆89Updated 2 months ago
- Repository to host supporting information and code samples for Accelerated DFT☆35Updated 8 months ago
- 2nd generation of the Deep Potential GENerator☆40Updated last month
- DeePMD-kit plugin for various graph neural network models☆52Updated 2 weeks ago
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆184Updated last month
- ☆112Updated 7 months ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆95Updated 2 weeks ago
- A lightweight ab initio molecular dynamics simulation program☆46Updated last year
- A package to process electrochemical results from atomistic simulations.☆16Updated 5 months ago
- A Python Package to Automate Thermodynamic Integration Calculations for Free Energy☆30Updated 2 weeks ago
- Official public repository for the XtalOpt crystallographic multi-objective variable-composition evolutionary algorithm☆49Updated 2 months ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 8 months ago
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆11Updated 3 years ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆190Updated last month
- Python code for learning Molecular Dynamics simulations☆53Updated 5 years ago
- A 22.9 million carbon atom dataset☆14Updated 2 years ago
- MESS: Modern Electronic Structure Simulations☆20Updated last year
- Full public release of large scale and linear scaling DFT code CONQUEST☆115Updated last month
- Opensource software to model heterogeneous catalytic reactions. Based on Cantera☆18Updated last year
- DeepModeling community content☆90Updated 2 weeks ago
- Reproduce partial features of DeePMD-kit using PyTorch.☆19Updated 4 years ago
- [WIP] A data structure used to describe molecules in computational chemistry, just like numpy in data science☆39Updated last week
- The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.☆43Updated 3 weeks ago
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆47Updated this week
- Python-based plane wave density functional theory code for educational purposes☆33Updated 9 months ago
- A simple Lennard-Jones molecular dynamics software☆29Updated last year
- NMRforMD is a python script for the calculation of NMR relaxation time T1 and T2 from molecular dynamics trajectory file.☆25Updated 8 months ago