PyTorch Autodiff DFT-D4 Implementation.
☆25Oct 5, 2026Updated last week
Alternatives and similar repositories for tad-dftd4
Users that are interested in tad-dftd4 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- PyTorch Autodiff DFT-D3 Implementation.☆25Updated this week
- Efficient And Fully Differentiable Extended Tight-Binding☆144Oct 6, 2026Updated last week
- Electronegativity equilibration model for atomic partial charges☆26Updated this week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆231Sep 28, 2026Updated 2 weeks ago
- ☆27Dec 15, 2025Updated 9 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- A program to automatically generate volcano plots for catalysis.☆15Sep 22, 2026Updated 2 weeks ago
- metallocage construction and binding affinity calculations☆18May 30, 2023Updated 3 years ago
- ☆12Sep 9, 2020Updated 6 years ago
- Molecular Orbital PACkage☆186Aug 10, 2026Updated 2 months ago
- Enhanced sampling in the representation space of atomistic neural networks.☆17Oct 5, 2026Updated last week
- Geometrical Counter-Poise Correction☆14Aug 17, 2026Updated last month
- Repository to host supporting information and code samples for Accelerated DFT☆39Apr 29, 2025Updated last year
- A graph database tool for experimental data in materials science and chemistry.☆20Jan 7, 2025Updated last year
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 6 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.
- Thermal and photochemical reaction path optimization and discovery☆82Aug 13, 2026Updated last month
- Pretrain Graph Transformers on molecular descriptors via masked autoencoding.☆27Sep 28, 2026Updated 2 weeks ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆15Nov 18, 2024Updated last year
- Computational chemistry benchmark data sets for non-covalent interactions☆30Jan 13, 2025Updated last year
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆12Sep 23, 2024Updated 2 years ago
- Distributed system for scaling quantum chemistry computations☆20Jul 15, 2026Updated 2 months ago
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆47Aug 20, 2024Updated 2 years ago
- ☆34Nov 4, 2024Updated last year
- Pretrained model for molecular wavefunctions☆67Aug 24, 2026Updated last month
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Machine Learning using marginalized graph kernel for chemical molecules.☆13Mar 15, 2024Updated 2 years ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆29Aug 19, 2026Updated last month
- quantum chemistry common driver and databases☆16Dec 6, 2022Updated 3 years ago
- Mindless molecule generator in a Python package.☆44Jan 22, 2026Updated 8 months ago
- automated reaction profile generation☆214Mar 10, 2026Updated 7 months ago
- Python interface for the zeo++ package☆19Jun 25, 2026Updated 3 months ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆26Nov 7, 2025Updated 11 months ago
- Packmol - Initial configurations for molecular dynamics simulations☆381May 27, 2026Updated 4 months ago
- Deprecated - see `pair_nequip_allegro`☆44Apr 25, 2025Updated last year
- 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.
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 4 years ago
- Periodic table, physical constants, and molecule parsing for quantum chemistry.☆201Sep 16, 2026Updated 3 weeks ago
- Solvent accessible surface area calculation☆21Mar 12, 2025Updated last year
- Quantum mechanic mass spectrometry calculation program☆51Aug 1, 2025Updated last year
- OpenMM plugin to interface with XTB☆20Nov 5, 2025Updated 11 months ago
- New version of dft-book for Quantum Espresso☆48Mar 23, 2020Updated 6 years ago
- Julia Bindings for Atomic Simulation Environment☆38Nov 10, 2020Updated 5 years ago