Gold-Standard Chemical Database 138 (GSCDB138)
☆40Jul 12, 2026Updated 2 weeks ago
Alternatives and similar repositories for GSCDB
Users that are interested in GSCDB are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Julia implementation of various electron-correlation methods (main focus on coupled cluster methods).☆25Apr 23, 2026Updated 3 months ago
- Dyson equation solvers for Green's function methods☆12Jul 6, 2026Updated 2 weeks ago
- ☆129Jul 7, 2026Updated 2 weeks ago
- Open Orbital Optimizer☆37Updated this week
- Ab Initio Energies☆10Updated this week
- 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.
- Multi-collinear functional☆10Feb 12, 2026Updated 5 months ago
- Library for local orbital scaling correction (LOSC).☆19Jul 4, 2024Updated 2 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- Tools for geometric learning☆12Sep 26, 2025Updated 9 months ago
- Python bindings for TBLIS☆19Mar 9, 2026Updated 4 months ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- ☆12May 10, 2024Updated 2 years ago
- A plugin to use Nvidia GPU in PySCF package☆331Updated this week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Oct 30, 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.
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆52Updated this week
- ☆25Nov 5, 2025Updated 8 months ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 5 years ago
- MESS: Modern Electronic Structure Simulations☆43May 9, 2026Updated 2 months ago
- Geometry optimization code that includes the TRIC coordinate system☆223Jul 19, 2026Updated last week
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆17Jul 9, 2026Updated 2 weeks ago
- Mindless molecule generator in a Python package.☆42Jan 22, 2026Updated 6 months ago
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- PySCF with auto-differentiation☆106Updated this week
- Public FSM implementation with support for ML-based potential energy surfaces☆17Jun 23, 2026Updated last month
- GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, …☆50Jul 18, 2026Updated last week
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 11 months ago
- QUICK: A GPU-enabled ab intio quantum chemistry software package☆216Updated this week
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆125Updated this week
- This repository contains wrapper scripts compatible with the otool_external interface in ORCA.☆55Jul 8, 2026Updated 2 weeks ago
- JIT-compiled GPU kernels for quantum chemistry☆36Jan 30, 2026Updated 5 months ago
- ☆13May 28, 2026Updated last month
- 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.
- A Computational Chemistry DataBase☆44Jun 28, 2021Updated 5 years ago
- gpu implementation mopac☆16Oct 11, 2025Updated 9 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- Database for main group thermochemistry, kinetics and noncovalent interactions (GMTKN55)☆17Jul 16, 2026Updated last week
- Repo for paper: stochastic tensor contraction for quantum chemistry☆23Updated this week
- OMNI-P2x: A universal neural network potential for excited states☆15Mar 19, 2026Updated 4 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆135Updated this week