Extended conductor-like polarizable continuum solvation model
☆24Mar 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☆18Aug 22, 2025Updated 9 months ago
- Modular computation tool chain library☆22Mar 4, 2026Updated 2 months ago
- Geometrical Counter-Poise Correction☆14Nov 19, 2024Updated last year
- A package for plotting and manipulating 1D spectra☆12Jul 30, 2024Updated last year
- Solvent accessible surface area calculation☆21Mar 12, 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.
- Efficient And Fully Differentiable Extended Tight-Binding☆130Updated this week
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Jun 30, 2025Updated 10 months ago
- Optimize classical force field parameters against reference data☆11May 15, 2026Updated last week
- ☆38Jun 4, 2024Updated last year
- Point symmetry analysis tool for theoretical chemistry objects☆22Apr 20, 2026Updated last month
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆17May 10, 2026Updated 2 weeks ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Python API for the extended tight binding program package☆126Sep 3, 2024Updated last year
- 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.
- Mirror of pDynamo computational chemistry software, which does not currently use a public version control repository☆10Feb 23, 2017Updated 9 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆22Sep 24, 2025Updated 8 months ago
- Dihedral scanner with wavefront propagation☆37May 3, 2025Updated last year
- Solv@TUM - The Solvation Free Energy Database☆13Mar 31, 2024Updated 2 years ago
- Parse a SDF file and convert it to an array of objects☆12Feb 19, 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…☆51Oct 15, 2025Updated 7 months ago
- PyTorch Autodiff DFT-D3 Implementation.☆25Updated this week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30May 12, 2022Updated 4 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Aug 28, 2023Updated 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.
- Semiempirical Extended Tight-Binding Program Package☆793May 16, 2026Updated last week
- ☆24May 19, 2022Updated 4 years ago
- CREST - A program for the automated exploration of low-energy molecular chemical space.☆316Dec 9, 2025Updated 5 months ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Oct 8, 2025Updated 7 months ago
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆50May 5, 2026Updated 2 weeks ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆58May 13, 2026Updated last week
- Automated Adaptive Absolute alchemical Free Energy calculator☆118May 1, 2026Updated 3 weeks ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆24Apr 6, 2024Updated 2 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
- ☆14May 9, 2024Updated 2 years ago
- MACE-OFF23 models☆69Jan 29, 2025Updated last year
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- calculate chemical bond strength in solids, surfaces and molecules☆24Sep 6, 2025Updated 8 months ago
- SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software pack…☆11Oct 13, 2017Updated 8 years ago
- Thermal and photochemical reaction path optimization and discovery☆76May 11, 2024Updated 2 years ago