semodi / libnxcLinks
A library for using machine-learned exchange-correlation functionals for density-functional theory
☆20Updated 3 years ago
Alternatives and similar repositories for libnxc
Users that are interested in libnxc are comparing it to the libraries listed below
Sorting:
- Implementation of a machine learned density functional☆35Updated last year
- ☆38Updated 6 years ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆20Updated 9 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last month
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆53Updated 3 weeks ago
- n2v: Density-to-potential Inversion Suite☆23Updated 2 years ago
- Basis set optimization library for quantum chemistry☆35Updated last month
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 6 months ago
- Fast continuum solvation based on domain decomposition☆23Updated last month
- PRinceton Orbital-Free Electronic Structure Software☆29Updated 5 years ago
- Library first implementation of the D3 dispersion correction☆67Updated 3 months ago
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Updated 6 years ago
- Deprecated - see `pair_nequip_allegro`☆44Updated 3 months ago
- An API for the Polarizable Continuum Model☆34Updated 2 years ago
- Tight Binding Machine Learning Toolkit☆40Updated last week
- RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density function…☆49Updated this week
- MPI parallelization for PySCF☆34Updated 9 months ago
- MESS: Modern Electronic Structure Simulations☆20Updated 10 months ago
- adcc: Seamlessly connect your program to ADC☆37Updated this week
- A flexible ab-initio quantum chemistry library for (parameterized) configuration interaction calculations.☆20Updated 3 months ago
- python library for atomistic machine learning☆84Updated last month
- Geometrical Counter-Poise Correction☆11Updated 8 months ago
- dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning m…☆10Updated last week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- The release-only repository of the subsystem focused quantum chemistry code Serenity☆36Updated 3 months ago
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆38Updated last month
- Many-body dispersion library☆55Updated 10 months ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆38Updated 2 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆39Updated 2 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last week