bytedance / netobsLinks
Calculate observables from neural network-based VMC (NN-VMC).
☆15Updated 3 months ago
Alternatives and similar repositories for netobs
Users that are interested in netobs are comparing it to the libraries listed below
Sorting:
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆103Updated last year
- MESS: Modern Electronic Structure Simulations☆20Updated 10 months ago
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆30Updated 2 weeks ago
- Pretrained model for molecular wavefunctions☆35Updated 2 weeks ago
- A library combining solid quantum Monte Carlo and neural network.☆42Updated 7 months ago
- DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electr…☆58Updated 3 months ago
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Updated 5 years ago
- ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"☆39Updated 3 years ago
- A fully autodifferentiable and variational HF☆42Updated 5 years ago
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆28Updated 2 months ago
- Flexible, general-purpose VMC framework, built on JAX.☆27Updated 3 months ago
- Exchange correlation functionals translated from libxc to jax☆45Updated 4 months ago
- GPS plugin for NetKet (www.netket.org), introducing new models, optimizers and Fermionic functionality.☆16Updated last month
- PySCF with auto-differentiation☆83Updated last week
- ☆21Updated this week
- Reference implementation of "Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions" (ICLR, 2022) and "Sampling-f…☆30Updated last year
- MESS: Modern Electronic Structure Simulations☆34Updated this week
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆40Updated 3 years ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆13Updated 2 months ago
- Python library for real space quantum Monte Carlo☆92Updated 2 weeks ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆114Updated 3 years ago
- Equivariant machine learning interatomic potentials in JAX.☆74Updated 3 months ago
- variational free-energy of dense hydrogen☆13Updated last year
- Nomalizing flows for orbita-free DFT☆10Updated 10 months ago
- plane wave basis set density functional thoery code☆19Updated 2 months ago
- ☆22Updated 3 months ago
- A flexible and performant framework for training machine learning potentials.☆26Updated this week
- reinforcement learning configuration interaction☆9Updated 4 years ago
- interacting Dynamic Electrons Approach☆27Updated last month
- tools for graph-based machine-learning potentials in jax☆25Updated last year