popelier-group / ichor
Computational Chemistry Data Management Library for Machine Learning Force Field Development
☆19Updated this week
Alternatives and similar repositories for ichor:
Users that are interested in ichor are comparing it to the libraries listed below
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆31Updated this week
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆19Updated last month
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆31Updated last month
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- Learning Machine Learning☆14Updated last year
- MBX is an energy and force calculator for data-driven many-body simulations.☆37Updated 7 months ago
- Tight Binding Machine Learning Toolkit☆38Updated 2 weeks ago
- Coupled-cluster package written in Python.☆39Updated last week
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆48Updated 7 months ago
- optking: A molecular geometry optimization program☆23Updated 2 months ago
- A fully featured ASE calculator for xTB☆18Updated 6 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 6 months ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- Efficient And Fully Differentiable Extended Tight-Binding☆87Updated this week
- adcc: Seamlessly connect your program to ADC☆35Updated 3 weeks ago
- A simple cube file viewer based on pythreejs☆24Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆42Updated 2 months ago
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 2 months ago
- Basis set optimization library for quantum chemistry☆34Updated last year
- Tracking citations of atomistic simulation engines☆20Updated 3 weeks ago
- A Computational Chemistry DataBase☆40Updated 3 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated this week
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated 11 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆68Updated 5 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 11 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆36Updated 2 weeks ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Quick Reaction Coordinate using Python☆38Updated 10 months ago