CCP-NC / sopranoLinks
Soprano - a Python library to crack crystals!
☆11Updated last month
Alternatives and similar repositories for soprano
Users that are interested in soprano are comparing it to the libraries listed below
Sorting:
- A modular electronic structure theory code☆21Updated 7 years ago
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Updated last year
- Benchmark data for density-functional theory method development.☆15Updated last month
- Package containing several workflows to compute molecular properties for nanomaterials☆12Updated last year
- Quantum ESPRESSO package for integration into Schrödinger’s Materials Science Suite☆19Updated last year
- Point symmetry analysis tool for theoretical chemistry objects☆20Updated 5 months ago
- ☆20Updated 2 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- MAterials Simulation Toolkit for use with pymatgen☆17Updated last year
- quantum chemistry common driver and databases☆17Updated 2 years ago
- A fortran package and library for continuum embedding calculations in materials and molecules☆20Updated 3 weeks ago
- Quantum Chemistry Teaching Labs and Exercises☆10Updated 3 years ago
- A Basic Symmetry Module (Python)☆17Updated 4 months ago
- AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calcula…☆14Updated this week
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated 2 weeks ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 6 months ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Updated 2 years ago
- ☆23Updated last week
- Quantum-Integrated Multi-PhYsics☆25Updated last month
- Python version of Grimme's D3-dispersion correction for Gaussian input/output☆17Updated 3 years ago
- Gauge-including magnetically induced currents.☆28Updated last year
- Official Repository of the Optados code☆23Updated 5 months ago
- Genetic Algorithm for Structure and Phase Prediction☆20Updated 9 years ago
- ☆30Updated 5 years ago
- The main branch of the Pyxaid code☆12Updated 8 years ago
- Python library written in C++ for calculation of local atomic structural environment☆64Updated 11 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- Wave-function analysis tool library☆28Updated 10 months ago
- Generate isosurface from density data☆13Updated 3 months ago
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year