jevandezande / spectraLinks
A package for plotting and manipulating 1D spectra
☆11Updated last year
Alternatives and similar repositories for spectra
Users that are interested in spectra are comparing it to the libraries listed below
Sorting:
- Implementation of Koopmans-compliant functionals in Quantum ESPRESSO☆17Updated 2 weeks ago
- ☆23Updated this week
- Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum c…☆21Updated 8 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 7 months ago
- A JupyterLab launcher extension to view the molecular orbitals.☆19Updated last year
- A Basic Symmetry Module (Python)☆17Updated 5 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆14Updated 7 months ago
- A simple cube file viewer based on pythreejs☆24Updated 2 years ago
- The core of the SEAMM environment and graphical interface.☆14Updated 2 weeks ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆34Updated this week
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year
- Tracking citations of atomistic simulation engines☆24Updated last week
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated last month
- Make better chemistry documentation!☆15Updated 10 months ago
- AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calcula…☆14Updated 2 weeks ago
- GMTKN test sets in python☆11Updated 3 years ago
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆19Updated 4 years ago
- A top-level, user-focused, conglomerate repo for the NWChemEx project.☆13Updated last month
- Plots IR spectra from from ORCA output files☆22Updated 11 months ago
- Python-based Fermi-Löwdin orbital self-interaction-correction☆23Updated 2 years ago
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14Updated last year
- Basis set optimization library for quantum chemistry☆35Updated 2 months ago
- More efficient and faster version of pyscal☆22Updated 4 months ago
- Gauge-including magnetically induced currents.☆30Updated last year
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook☆33Updated this week