Fast continuum solvation based on domain decomposition
☆31Sep 18, 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☆14Aug 17, 2026Updated last month
- Fast computation of a gaussian and its derivative on a grid.☆32May 20, 2026Updated 3 months ago
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆25Apr 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☆12Sep 1, 2026Updated 2 weeks ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆134Feb 11, 2026Updated 7 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 22, 2026Updated 2 months ago
- Generate isosurface from density data☆15Sep 7, 2026Updated last week
- 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 5 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 19, 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.
- Data generation and submission scripts for the QCArchive ecosystem.☆36Updated this week
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Updated this week
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 6 years ago
- Reusable DFT Grids for the Masses☆19Sep 4, 2026Updated 2 weeks ago
- Public FSM implementation with support for ML-based potential energy surfaces☆17Updated this week
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆36Sep 8, 2026Updated last week
- A modular electronic structure theory code☆21Aug 11, 2018Updated 8 years ago
- Tools for performing vibrational analysis on molecular systems.☆20Sep 15, 2023Updated 3 years ago
- ☆14Oct 16, 2022Updated 3 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- I can't believe it's NonAbelian!☆33Sep 10, 2026Updated last week
- ☆27Jun 9, 2026Updated 3 months ago
- Exchange correlation (XC) library for density functional theory (DFT) calculations in modern C++☆29Jun 12, 2026Updated 3 months ago
- JIT-compiled GPU kernels for quantum chemistry☆36Jan 30, 2026Updated 7 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 4 years ago
- Geometry optimization code that includes the TRIC coordinate system☆228Jul 19, 2026Updated 2 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58Jul 30, 2026Updated last month
- Modular computation tool chain library☆23Sep 11, 2026Updated last week
- ☆17Aug 18, 2026Updated last month
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆87Updated this week
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆54Aug 10, 2026Updated last month
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated 2 years ago
- ☆30Nov 5, 2025Updated 10 months ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆24Jul 12, 2026Updated 2 months ago
- Electronegativity equilibration model for atomic partial charges☆26Jul 29, 2026Updated last month
- An API for the Polarizable Continuum Model☆38May 31, 2023Updated 3 years ago