pyscf / properties
Molecular and crystal electromagnetic properties
☆18Updated last week
Alternatives and similar repositories for properties
Users that are interested in properties are comparing it to the libraries listed below
Sorting:
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆36Updated this week
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆33Updated 2 weeks ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 6 months ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- MPI parallelization for PySCF☆34Updated 6 months ago
- Fast computation of a gaussian and its derivative on a grid.☆30Updated last year
- Tracking citations of atomistic simulation engines☆20Updated 3 weeks ago
- optking: A molecular geometry optimization program☆23Updated 2 months ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆13Updated 3 weeks ago
- PyTorch Autodiff DFT-D4 Implementation.☆19Updated 3 weeks ago
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Updated 3 years ago
- Reusable DFT Grids for the Masses☆16Updated last year
- Training and evaluating machine learning models for atomistic systems.☆32Updated this week
- A simple cube file viewer based on pythreejs☆24Updated last year
- Python program for aggregation and reaction☆21Updated 7 months ago
- Basis set optimization library for quantum chemistry☆34Updated last year
- 🧰 A simple yet precise graphical user interface for making inputs for the ORCA quantum chemistry package☆8Updated 3 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated last week
- ☆31Updated 4 years ago
- Automatic MR based on PySCF☆13Updated last week
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 9 months ago
- Quick Reaction Coordinate using Python☆38Updated 10 months ago
- QuAcK: a software for emerging quantum electronic structure methods☆24Updated this week
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆31Updated last week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆50Updated this week
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)☆18Updated last week
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆48Updated 7 months ago
- PyTorch Autodiff DFT-D3 Implementation.☆18Updated 3 weeks ago
- A modular electronic structure theory code☆21Updated 6 years ago