a package for developing machine learning-based chemically accurate energy and density functional models
☆119Apr 28, 2025Updated last year
Alternatives and similar repositories for deepks-kit
Users that are interested in deepks-kit are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆395Jul 21, 2026Updated 2 weeks ago
- 2nd generation of the Deep Potential GENerator☆43Aug 3, 2026Updated last week
- Reinforced dynamics☆52Mar 31, 2025Updated last year
- A Python package for manipulating atomistic data of software in computational science☆253Updated this week
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆69Aug 12, 2025Updated 11 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆206Jun 26, 2026Updated last month
- A deep learning package for many-body potential energy representation and molecular dynamics☆2,004Updated this week
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆282Updated this week
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆123Mar 13, 2022Updated 4 years ago
- ☆67Dec 9, 2024Updated last year
- generate HPC scheduler systems jobs input scripts and submit these scripts to HPC systems and poke until they finish☆60Aug 3, 2026Updated last week
- Deep neural networks for density functional theory Hamiltonian.☆336Oct 7, 2024Updated last year
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆72Sep 17, 2019Updated 6 years ago
- ☆45Apr 13, 2026Updated 3 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular…☆199Jul 21, 2026Updated 3 weeks ago
- Tutorials for DeepModeling projects.☆17Mar 11, 2026Updated 5 months ago
- Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows…☆81Jan 21, 2026Updated 6 months ago
- ☆11Mar 13, 2021Updated 5 years ago
- Flexible, general-purpose VMC framework, built on JAX.☆32Jun 13, 2026Updated last month
- Python module for quantum chemistry☆1,649Updated this week
- NequIP is a code for building E(3)-equivariant interatomic potentials☆952Updated this week
- Tensor Framework for Cyclic Symmetry☆18Aug 30, 2022Updated 3 years ago
- ☆11Nov 10, 2020Updated 5 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆13Nov 2, 2024Updated last year
- Crawford's Quantum Chemistry Exercises by Python approach☆32Jul 10, 2022Updated 4 years ago
- MPI parallelization for PySCF☆36Nov 1, 2024Updated last year
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆62Aug 3, 2026Updated last week
- ☆93Apr 11, 2024Updated 2 years ago
- Deep neural networks for density functional theory Hamiltonian.☆14Apr 11, 2024Updated 2 years ago
- SchNet - a deep learning architecture for quantum chemistry☆304Sep 4, 2018Updated 7 years ago
- MLPs fitted using the Latent Ewald Summation (LES) library and associated scripts.☆27May 22, 2026Updated 2 months ago
- DeepModeling community content☆97Dec 25, 2025Updated 7 months ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- BerkeleyGW examples☆19Feb 23, 2024Updated 2 years ago
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆158Jun 27, 2024Updated 2 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆52Aug 3, 2026Updated last week
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆118Jul 20, 2026Updated 3 weeks ago
- SchNetPack - Deep Neural Networks for Atomistic Systems☆934Aug 2, 2026Updated last week
- ☆19Jul 25, 2022Updated 4 years ago
- Coding every Saturday 5PM-8PM at Maker Space, HKUST (GZ)☆14Mar 1, 2024Updated 2 years ago