Electronegativity equilibration model for atomic partial charges
☆24Mar 9, 2026Updated 2 months ago
Alternatives and similar repositories for multicharge
Users that are interested in multicharge are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Solvent accessible surface area calculation☆21Mar 12, 2025Updated last year
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 5 years ago
- Distributed system for scaling quantum chemistry computations☆20Oct 15, 2025Updated 7 months ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A general graph neural network for the prediction of reaction-level properties☆10Dec 12, 2024Updated last year
- Restructure single parabolic band(RSPB) model used for thermoelectricity☆10Jul 25, 2025Updated 9 months ago
- PyTorch Autodiff DFT-D3 Implementation.☆25May 11, 2026Updated last week
- Mr. Network is a python reaction-network for molecular systems☆11Jun 22, 2022Updated 3 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Feb 14, 2025Updated last year
- Fast continuum solvation based on domain decomposition☆30Updated this week
- Molecular frequency-dependent response properties for arbitrary operators☆12Updated this week
- Fast computation of a gaussian and its derivative on a grid.☆31Sep 26, 2025Updated 7 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.
- PyTorch Autodiff DFT-D4 Implementation.☆24Apr 27, 2026Updated 3 weeks ago
- Modular computation tool chain library☆22Mar 4, 2026Updated 2 months ago
- Basic numerical tensor algebra library for distributed heterogeneous HPC platforms☆18Mar 13, 2023Updated 3 years ago
- 高通量建立vasp模型和批量分析模型性质(High throughput VASP model and batch analysis model properties)☆13Aug 23, 2021Updated 4 years ago
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆215May 7, 2026Updated 2 weeks ago
- Tool to compute bond and angle force field parameters with the Seminario method☆14Apr 15, 2018Updated 8 years ago
- Natural-orbital Functional based on PySCF☆11Aug 27, 2024Updated last year
- ☆15Oct 9, 2025Updated 7 months ago
- Program to determine the symmetry point group of a molecule (doesn't work with cubic groups).☆14May 18, 2018Updated 8 years ago
- 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.
- Toolkit containing implementations of GPU-accelerated approximate kernel models and efficient atomic representations. Yields accurate mod…☆14May 16, 2024Updated 2 years ago
- Automatic code generation of Fast Multipole and Barnes-Hut operators☆17Oct 25, 2022Updated 3 years ago
- Make better chemistry documentation!☆15Nov 20, 2024Updated last year
- ☆42May 14, 2026Updated last week
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆23Updated this week
- Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…☆10Jun 16, 2022Updated 3 years ago
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- Data Science for Materials - Collection of Open Educational Resources☆17Jun 18, 2025Updated 11 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 7 months ago
- 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.
- decodense: Bond- and atom-wise decompositions of HF and KS-DFT calculations☆12Jan 29, 2026Updated 3 months ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆107Jul 5, 2024Updated last year
- Many-body dispersion library☆61Oct 31, 2025Updated 6 months ago
- Program for Molecular Fock Dirac calculations☆12Apr 16, 2020Updated 6 years ago
- Computational Chemistry Input Generator☆50Feb 12, 2026Updated 3 months ago