Crystal structure analysis with Hirshfeld surfaces, intermolecular interaction energies and more
☆32Mar 18, 2026Updated 7 months ago
Alternatives and similar repositories for crystalexplorer
Users that are interested in crystalexplorer are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python☆30Oct 31, 2026Updated 2 weeks ago
- Open Computational Chemistry in C++☆39Nov 5, 2026Updated last week
- for Quantum Crystallography☆32Updated this week
- LED Analysis Wizard☆11Mar 20, 2026Updated 7 months ago
- Pairwise interaction segment activity coefficients, reference implementation in Python☆20Apr 27, 2024Updated 2 years ago
- 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.
- A modular electronic structure theory code☆21Aug 11, 2018Updated 8 years ago
- This WaNo performs the DFT calculation using Vasp code. In this WaNo, the POTCAR might be automatically generated after reading the POSCA…☆14Jun 30, 2025Updated last year
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆25Oct 14, 2026Updated 3 weeks ago
- Code for the paper "Algorithmic differentiation for plane-wave DFT"☆11Mar 4, 2026Updated 8 months ago
- Generate isosurface from density data☆15Sep 7, 2026Updated 2 months ago
- The source code of PGD-VAE☆12Dec 8, 2022Updated 3 years ago
- sTDA-xTB Hamiltonian for ground state☆26Aug 11, 2026Updated 3 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆59Aug 14, 2026Updated 2 months ago
- Automated calculation of cavity in molecular cages☆29Dec 7, 2025Updated 11 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A CIF file finalizer for small molecule crystallography with as much automation as possible.☆22Nov 6, 2026Updated last week
- A streamlit web application for running PyFock interactively on the web or your own PC.☆15Sep 15, 2026Updated last month
- molecule design for fluorescence☆12Nov 22, 2021Updated 4 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆125Nov 4, 2025Updated last year
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 5 months ago
- Utilities for molecular volume calculation☆11Jun 4, 2018Updated 8 years ago
- WEAS is JavaScript library to visualize and manipulate the atomic structures directly in the web browser.☆16Updated this week
- A Graphene and Graphite Forcefield for LAMMPS☆14Jun 19, 2019Updated 7 years ago
- blend molecules!☆45Oct 13, 2025Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆14Jul 13, 2023Updated 3 years ago
- iRASPA for linux☆38Oct 30, 2026Updated 2 weeks ago
- A python-based crystal viewer built upon the fresnel and pymatgen libraries.☆16May 20, 2024Updated 2 years ago
- EnzyDock: Protein–Ligand Docking of Multiple Reactive States along a Reaction Coordinate in Enzymes☆18Sep 5, 2024Updated 2 years ago
- ☆21Feb 6, 2017Updated 9 years ago
- VELAS is a user-friendly open-source toolbox for the visualization and analysis of elastic anisotropy written in GNU Octave that can be u…☆21May 13, 2025Updated last year
- Gromacs topology template generator☆16Jul 15, 2021Updated 5 years ago
- Automatically prepare structures from the PDB for molecular dynamics simulation☆15Updated this week
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- 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.
- Automatic Topological Generator for Framework Structures☆21Mar 20, 2018Updated 8 years ago
- ☆15Dec 6, 2024Updated last year
- Non-covalent index plots in molecular systems.☆22Sep 6, 2017Updated 9 years ago
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆29Nov 20, 2025Updated 11 months ago
- Tools for performing vibrational analysis on molecular systems.☆21Sep 15, 2023Updated 3 years ago
- ☆19Jan 23, 2021Updated 5 years ago
- Software to calculate atomic scattering factors and properties for Quantum Crystallography☆14Updated this week
Are these results useful?