CrawfordGroup / lmlLinks
Learning Machine Learning
☆14Updated last year
Alternatives and similar repositories for lml
Users that are interested in lml are comparing it to the libraries listed below
Sorting:
- A simple cube file viewer based on pythreejs☆24Updated last year
- optking: A molecular geometry optimization program☆23Updated 3 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Updated 11 months ago
- Notes on Electronic Structure Theory (CHEM532)☆25Updated 3 months ago
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆20Updated last month
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆31Updated 2 months ago
- A Python script for rendering cube files generated by Psi4☆17Updated 2 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 9 months ago
- Tracking citations of atomistic simulation engines☆21Updated 3 weeks ago
- systematic molecular fragmentation by annihilation☆11Updated 5 years ago
- Collection of codes used for quantum chemistry calculations, including Hartree-Fock, Coupled Cluster (CCSD), EOMCC, and other various thi…☆16Updated 4 years ago
- Fast continuum solvation based on domain decomposition☆23Updated last month
- Crawford's Quantum Chemistry Exercises by Python approach☆30Updated 2 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Updated last year
- ☆10Updated 3 months ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- Basis set optimization library for quantum chemistry☆35Updated last year
- Hartree-Fock Python☆18Updated 2 years ago
- Python implementation of electronic structure theories for simulating spectroscopic properties☆17Updated last week
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last week
- Fast computation of a gaussian and its derivative on a grid.☆30Updated this week
- An example to implement PBC SCF☆14Updated 6 years ago
- Tools for machine learnt interatomic potentials☆29Updated this week
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆49Updated 8 months ago
- Coupled-cluster package written in Python.☆39Updated last week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆37Updated last week
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆36Updated 2 weeks ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 8 months ago
- I can't believe it's NonAbelian!☆20Updated 2 months ago
- Tutorials showcasing various capabilities of Libra☆23Updated last week