tomdbar / naqs-for-quantum-chemistryLinks
Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".
☆40Updated 2 years ago
Alternatives and similar repositories for naqs-for-quantum-chemistry
Users that are interested in naqs-for-quantum-chemistry are comparing it to the libraries listed below
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…☆55Updated last month
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆101Updated last year
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆111Updated 3 years ago
- PySCF with auto-differentiation☆79Updated 3 weeks ago
- A fully autodifferentiable and variational HF☆42Updated 4 years ago
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆27Updated 3 weeks ago
- ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"☆37Updated 2 years ago
- ☆80Updated this week
- Python library for real space quantum Monte Carlo☆88Updated this week
- Flexible, general-purpose VMC framework, built on JAX.☆26Updated last month
- Exchange correlation functionals translated from libxc to jax☆45Updated 2 months ago
- JAX accelerated Quantum Monte Carlo☆78Updated this week
- Mathematical Introduction to Electronic Structure Theory☆46Updated 6 years ago
- Reference implementation of "Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions" (ICLR, 2022) and "Sampling-f…☆31Updated 11 months ago
- MESS: Modern Electronic Structure Simulations☆20Updated 8 months ago
- An implementation combining FermiNet with effective core potential (ecp). For paper, see https://arxiv.org/abs/2108.11661.☆15Updated last year
- A library combining solid quantum Monte Carlo and neural network.☆41Updated 5 months ago
- Implementation of a machine learned density functional☆36Updated 11 months ago
- Quantum computational chemistry based on TensorCircuit☆65Updated 6 months ago
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Updated 4 years ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆65Updated 9 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated 11 months ago
- Equivariant machine learning interatomic potentials in JAX.☆72Updated last month
- Quantum dynamics package based on tensor network states☆60Updated 3 weeks ago
- Calculate observables from neural network-based VMC (NN-VMC).☆15Updated last month
- 290 seminar for 2020 fall - 2021 summer☆32Updated last month
- Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"☆14Updated 4 years ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆14Updated this week
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 6 years ago