Calculate the dispersion energy and related quantities in gas-phase systems using the exchange-hole dipole moment (XDM) model.
☆23May 29, 2025Updated last year
Alternatives and similar repositories for postg
Users that are interested in postg are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆63Jul 17, 2025Updated last year
- Many-body dispersion library☆66Updated this week
- Reusable DFT Grids for the Masses☆19Updated this week
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 22, 2026Updated 2 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- GPU-accelerated coupled cluster with density fitting☆19Jun 26, 2018Updated 8 years ago
- A PSI4 plugin for X-ray absorption spectra (XPS, NEXAFS, PP-NEXAFS)☆11May 15, 2024Updated 2 years ago
- Plugins to enable using custom functional forms in SMIRNOFF based force fields☆11Updated this week
- Differentiably evaluate energies using SMIRNOFF force fields☆20Aug 19, 2026Updated 2 weeks ago
- Python module for VPT2 calculations using Psi4 and QCEngine.☆20May 16, 2026Updated 3 months ago
- A simple cube file viewer based on pythreejs☆24Apr 15, 2026Updated 4 months ago
- A variational 2-RDM-driven CASSCF plugin to Psi4☆11Jul 16, 2026Updated last month
- Non-covalent index plots in molecular systems.☆21Sep 6, 2017Updated 9 years ago
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Aug 8, 2017Updated 9 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.
- 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 3 weeks ago
- A Reusable Library for Second-Order Trust Region Orbital Optimization☆22Updated this week
- Set of scripts to automate the calculation of crystal lattice energies.☆14Oct 17, 2024Updated last year
- Optimize classical force field parameters against reference data☆12Updated this week
- 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 11 months ago
- A fast domain decomposition based implementation of the COSMO solvation model☆16Jun 15, 2020Updated 6 years ago
- Multi-collinear functional☆11Feb 12, 2026Updated 6 months ago
- Numerical integration grid for molecules.☆52Aug 17, 2026Updated 2 weeks ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆26Jul 17, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- This is a python module that solves one-dimensional potentials using a discrete variable representation method.☆12Jul 25, 2022Updated 4 years ago
- An API for the Polarizable Continuum Model☆38May 31, 2023Updated 3 years ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated 2 years ago
- EPOCH Input System Version 2☆10Jun 5, 2020Updated 6 years ago
- A kd-tree implementation in Fortran by Matthew B. Kennel☆11Jun 29, 2025Updated last year
- Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.☆134Feb 11, 2026Updated 6 months ago
- Fast computation of a gaussian and its derivative on a grid.☆32May 20, 2026Updated 3 months ago
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆175Jul 9, 2026Updated last month
- Parallel Computational Chemistry Application☆18Aug 31, 2017Updated 9 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- FortranCL: a Fortran 90 interface for OpenCL☆11Jun 27, 2024Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆23Feb 6, 2020Updated 6 years ago
- Basis set optimization library for quantum chemistry☆36Jun 27, 2025Updated last year
- ERKALE -- HF/DFT from Hel☆54Aug 15, 2026Updated 3 weeks ago
- Compilation of libraries and applications made easy☆10Updated this week
- Endstate corrections from MM to QML potential☆15Feb 28, 2024Updated 2 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆34Nov 13, 2022Updated 3 years ago