Calculate observables from neural network-based VMC (NN-VMC).
☆17Apr 16, 2025Updated 11 months ago
Alternatives and similar repositories for netobs
Users that are interested in netobs are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electr…☆67Apr 18, 2025Updated 11 months ago
- Python library for real space quantum Monte Carlo☆100Mar 13, 2026Updated last week
- An implementation combining FermiNet with effective core potential (ecp). For paper, see https://arxiv.org/abs/2108.11661.☆16Sep 13, 2023Updated 2 years ago
- GPS plugin for NetKet (www.netket.org), introducing new models, optimizers and Fermionic functionality.☆18Nov 24, 2025Updated 3 months ago
- A Universal Neural Network Solver for The Schrödinger Equation☆11Dec 3, 2024Updated last year
- A library combining solid quantum Monte Carlo and neural network.☆53Dec 10, 2024Updated last year
- Computational graph states for variational monte carlo☆17Jul 21, 2019Updated 6 years ago
- A place to store information for the tensor discussions and possible specifications.☆23Jul 2, 2025Updated 8 months ago
- An easy (and fast) API for popular 3D molecular datasets!☆46Feb 27, 2026Updated 3 weeks ago
- C++17 Wrapper for ScaLAPACK☆11Oct 5, 2023Updated 2 years ago
- An implementation of the Three-Legged Tree Tensor Network algorithm☆15Sep 15, 2021Updated 4 years ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Nov 7, 2025Updated 4 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 5 months ago
- ☆11Mar 13, 2021Updated 5 years ago
- Fast low-rank updates (LRU) of matrix determinants and pfaffians in JAX☆20Feb 6, 2026Updated last month
- High-performance computation of the Epstein zeta function, including a Python wrapper☆15Mar 11, 2026Updated last week
- Fast computation of a gaussian and its derivative on a grid.☆31Sep 26, 2025Updated 5 months ago
- Quantum Chemistry Teaching Labs and Exercises☆11Aug 16, 2022Updated 3 years ago
- Registry for Molecular Simulation Packages☆11Dec 16, 2022Updated 3 years ago
- Libint2 interface to Julia☆14Sep 10, 2020Updated 5 years ago
- A JAX based package designed for efficient second order operators (e.g., laplacian) computation.☆75Mar 15, 2024Updated 2 years ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆36Oct 27, 2025Updated 4 months ago
- systematic molecular fragmentation by annihilation☆11Nov 11, 2019Updated 6 years ago
- Reference implementation of "Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions" (ICLR, 2022) and "Sampling-f…☆32Jun 14, 2024Updated last year
- Correlation consistent Gaussian basis sets for solids☆25May 31, 2025Updated 9 months ago
- moved to https://github.com/Zhaoyilunnn/qdao☆11Aug 30, 2023Updated 2 years ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 3 weeks ago
- solid_dmft is a versatile python wrapper to perform DFT+DMFT calculations utilizing the TRIQS software library.☆39Mar 13, 2026Updated last week
- ☆11Aug 27, 2024Updated last year
- ☆22Mar 11, 2023Updated 3 years ago
- ☆12Feb 15, 2026Updated last month
- Tools for performing vibrational analysis on molecular systems.☆18Sep 15, 2023Updated 2 years ago
- Ab initio electronic structure beyond density function theory☆31Feb 26, 2026Updated 3 weeks ago
- Nomalizing flows for orbita-free DFT☆11Sep 20, 2024Updated last year
- Repository for PseudopotentialLibrary.org website and database☆15Sep 17, 2025Updated 6 months ago
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- JAX accelerated Quantum Monte Carlo☆93Aug 11, 2025Updated 7 months ago
- Pretrained model for molecular wavefunctions☆57Jan 16, 2026Updated 2 months ago
- A modern C++ library for high-performance configuration interaction methods☆20Feb 3, 2026Updated last month