zhangylch / SchrodingerNetLinks
A Universal Neural Network Solver for The Schrödinger Equation
☆10Updated 9 months ago
Alternatives and similar repositories for SchrodingerNet
Users that are interested in SchrodingerNet are comparing it to the libraries listed below
Sorting:
- A general purpose library to study vibrational problems using diffusion monte carlo☆17Updated 11 months ago
- Fitting potential energy surface using monomial symmetrization approach☆13Updated 3 weeks ago
- Pretrained model for molecular wavefunctions☆39Updated last month
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆84Updated this week
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆38Updated 6 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated 3 months ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated this week
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆65Updated 3 weeks ago
- ☆37Updated 2 years ago
- ☆94Updated 2 months ago
- python workflow toolkit☆43Updated 3 weeks ago
- ☆33Updated 11 months ago
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Updated 2 years ago
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆39Updated 2 weeks ago
- ☆26Updated 3 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆42Updated last year
- ☆30Updated last year
- Interactive tutorials for the PIMD Massive Open Online Course☆23Updated 2 years ago
- An example to implement PBC SCF☆14Updated 7 years ago
- MESS: Modern Electronic Structure Simulations☆20Updated 11 months ago
- ☆38Updated 6 years ago
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆104Updated last year
- Course material for an undergraduate quantum chemistry lab class☆50Updated last year
- eXtended Equivairant Graph Neural Network☆13Updated last month
- Quick Uncertainty and Entropy via STructural Similarity☆47Updated 2 months ago
- Compute neighbor lists for atomistic systems☆59Updated this week
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆97Updated 6 months ago
- Crawford's Quantum Chemistry Exercises by Python approach☆31Updated 3 years ago
- Python implementation of Tully's Fewest Switches Surface Hopping☆18Updated 2 months ago
- ☆11Updated 6 months ago