DeepH-dock seamlessly integrates deep learning with first-principles calculations. It serves as a modular and extensible bridge, functioning both as the dedicated interface for the DeepH-pack suite and as a standalone tool for coupling deep learning models with computational materials science workflows.
☆29Feb 28, 2026Updated this week
Alternatives and similar repositories for DeepH-dock
Users that are interested in DeepH-dock are comparing it to the libraries listed below
Sorting:
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- a workflow to do constant potential thermodynamic integration in VASP☆12Dec 19, 2024Updated last year
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆16Oct 31, 2025Updated 4 months ago
- Utility for applying the distortion symmetry method.☆28Feb 21, 2024Updated 2 years ago
- DensityTool post-processing program for VASP☆31Nov 29, 2023Updated 2 years ago
- molecular point group symmetry lib☆15Dec 11, 2024Updated last year
- ☆77Apr 16, 2025Updated 10 months ago
- DFT dataset and machine learning models for high entropy alloys☆22Apr 19, 2024Updated last year
- This repository contains the official PyTorch implementation of MatRIS.☆26Nov 7, 2025Updated 3 months ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆18Dec 14, 2025Updated 2 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Aug 25, 2021Updated 4 years ago
- Polarisable force field for ionic liquids☆17Feb 11, 2026Updated 2 weeks ago
- dataset augmentation for atomistic machine learning☆23Nov 21, 2025Updated 3 months ago
- Extended conductor-like polarizable continuum solvation model☆23Mar 13, 2025Updated 11 months ago
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 6 months ago
- Create atomistic structures with ASE, rdkit and packmol☆24Feb 23, 2026Updated last week
- Phonons from ML force fields☆23Jul 7, 2025Updated 7 months ago
- ☆46Jul 6, 2018Updated 7 years ago
- Finite Element Method for Electrochemical Transport (EchemFEM)☆27Jan 14, 2026Updated last month
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆24Apr 6, 2024Updated last year
- More efficient and faster version of pyscal☆28Jan 27, 2026Updated last month
- Generate symmetrized force constants☆26Feb 24, 2026Updated last week
- Point symmetry analysis tool for theoretical chemistry objects☆21Dec 2, 2025Updated 3 months ago
- ☆24Aug 16, 2018Updated 7 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆114Updated this week
- Band structure unfolding made easy!☆61Feb 8, 2026Updated 3 weeks ago
- A tool for finding optimized SQS structures tool written in C++☆64Dec 16, 2025Updated 2 months ago
- Thermodynamic Phase Diagram Generator☆58Mar 5, 2022Updated 3 years ago
- NIST Interatomic Potential Repository property calculation tools☆23Aug 5, 2025Updated 6 months ago
- This is the repository corresponding to the TS-tools project.☆26Sep 5, 2025Updated 5 months ago
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆95Feb 24, 2026Updated last week
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆27May 25, 2023Updated 2 years ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆31Nov 30, 2024Updated last year
- ☆31Dec 27, 2024Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jan 21, 2026Updated last month
- A python library for calculating materials properties from the PES☆131Feb 23, 2026Updated last week
- An efficient and fully parallelized pure python DFT and electronic structure code with GPU acceleration☆57Updated this week
- python workflow for GW-BSE calculation☆31Jun 16, 2023Updated 2 years ago