Fast continuum solvation based on domain decomposition
☆30Aug 5, 2026Updated this week
Alternatives and similar repositories for ddX
Users that are interested in ddX are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year
- Fast computation of a gaussian and its derivative on a grid.☆32May 20, 2026Updated 2 months ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆24Apr 6, 2024Updated 2 years ago
- Program for revealing non-covalent interactions☆37Oct 21, 2022Updated 3 years ago
- Optimize classical force field parameters against reference data☆12Jul 23, 2026Updated 2 weeks 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.
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆134Feb 11, 2026Updated 5 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 22, 2026Updated last month
- Generate isosurface from density data☆14May 21, 2026Updated 2 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 3 years ago
- The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.☆12Mar 31, 2026Updated 4 months ago
- Make better chemistry documentation!☆15Nov 20, 2024Updated last year
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Aug 3, 2026Updated last week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Data generation and submission scripts for the QCArchive ecosystem.☆36Jun 16, 2026Updated last month
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Aug 3, 2026Updated last week
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 6 years ago
- Reusable DFT Grids for the Masses☆19Jun 11, 2026Updated last month
- Public FSM implementation with support for ML-based potential energy surfaces☆17Jun 23, 2026Updated last month
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆35Jul 31, 2026Updated last week
- A modular electronic structure theory code☆21Aug 11, 2018Updated 7 years ago
- Tools for performing vibrational analysis on molecular systems.☆19Sep 15, 2023Updated 2 years ago
- ☆14Oct 16, 2022Updated 3 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.
- I can't believe it's NonAbelian!☆33Jul 30, 2026Updated last week
- ☆25Jun 9, 2026Updated 2 months ago
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆28Jun 12, 2026Updated last month
- JIT-compiled GPU kernels for quantum chemistry☆36Jan 30, 2026Updated 6 months ago
- Geometry optimization code that includes the TRIC coordinate system☆224Jul 19, 2026Updated 3 weeks ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 4 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jul 30, 2026Updated last week
- Modular computation tool chain library☆23Jul 30, 2026Updated last week
- ☆17Jun 24, 2026Updated last month
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆83Updated this week
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆50Jul 18, 2026Updated 3 weeks ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated last year
- ☆26Nov 5, 2025Updated 9 months ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆23Jul 12, 2026Updated 3 weeks ago
- Electronegativity equilibration model for atomic partial charges☆26Jul 29, 2026Updated last week
- An API for the Polarizable Continuum Model☆38May 31, 2023Updated 3 years ago