Extended conductor-like polarizable continuum solvation model
☆26Mar 13, 2025Updated last year
Alternatives and similar repositories for CPCM-X
Users that are interested in CPCM-X are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Dynamic Radii Adjustment for COntinuum Solvation☆19Aug 22, 2025Updated 11 months ago
- Solvent accessible surface area calculation☆21Mar 12, 2025Updated last year
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year
- Modular computation tool chain library☆23Jul 30, 2026Updated 2 weeks ago
- Public FSM implementation with support for ML-based potential energy surfaces☆17Jun 23, 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.
- Electronegativity equilibration model for atomic partial charges☆26Jul 29, 2026Updated 2 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆140Updated this week
- ☆25Jun 9, 2026Updated 2 months ago
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆202May 14, 2026Updated 2 months ago
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆26Sep 5, 2025Updated 11 months ago
- Light-weight tight-binding framework☆215Updated this week
- Database for main group thermochemistry, kinetics and noncovalent interactions (GMTKN55)☆17Jul 16, 2026Updated 3 weeks ago
- PyTorch Autodiff DFT-D3 Implementation.☆25Updated this week
- ☆114Apr 24, 2026Updated 3 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆345Jun 16, 2026Updated last month
- ☆22Jun 22, 2026Updated last month
- End-to-end Reaction-Path Modeling from PDB Structures Using Machine-Learning Interatomic Potentials☆15Jul 29, 2026Updated 2 weeks ago
- Create atomistic structures with ASE, rdkit and packmol☆27Updated this week
- Python API for the extended tight binding program package☆129Sep 3, 2024Updated last year
- ☆13Jun 9, 2021Updated 5 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Jul 4, 2026Updated last month
- This package will help you perform a multiple minumum Monte Carlo conformer search as described in Chang et al., 1989. It is built to be …☆37Apr 23, 2026Updated 3 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆23Sep 24, 2025Updated 10 months ago
- 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.
- Thermal and photochemical reaction path optimization and discovery☆80Updated this week
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆54Jun 25, 2026Updated last month
- Quantum chemistry program executor and IO standardizer (QCSchema).☆206Jul 28, 2026Updated 2 weeks ago
- Main repository for the CP-PAW code☆12Jun 1, 2026Updated 2 months ago
- A Benchmark Implementation of COSMO-SAC☆86Jul 3, 2026Updated last month
- Open Orbital Optimizer☆37Updated this week
- A package for plotting and manipulating 1D spectra☆13Jul 30, 2024Updated 2 years ago
- Semiempirical Extended Tight-Binding Program Package☆828Updated this week
- DMRG and DMRGSCF☆14Mar 8, 2024Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- ☆10Sep 27, 2024Updated last year
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆23Jul 12, 2026Updated last month
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆126Updated this week
- JIT-compiled GPU kernels for quantum chemistry☆36Jan 30, 2026Updated 6 months ago
- Similarity pruning engine for conformational ensembles☆23Apr 28, 2026Updated 3 months ago
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆134Feb 11, 2026Updated 6 months ago
- Syntax highlighting for Orca input files in vim☆16Aug 29, 2022Updated 3 years ago