tomdbar / naqs-for-quantum-chemistry
Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".
☆41Updated 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
- DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electr…☆54Updated 2 months ago
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆84Updated last year
- A fully autodifferentiable and variational HF☆41Updated 4 years ago
- PySCF with auto-differentiation☆77Updated this week
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆109Updated 3 years ago
- A library combining solid quantum Monte Carlo and neural network.☆37Updated 3 months ago
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆26Updated this week
- Python library for real space quantum Monte Carlo☆88Updated this week
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Updated 4 years ago
- ☆50Updated 6 months ago
- Exchange correlation functionals translated from libxc to jax☆43Updated last year
- Space Group Informed Transformer for Crystalline Materials Generation☆62Updated 7 months ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆63Updated 6 months ago
- An implementation combining FermiNet with effective core potential (ecp). For paper, see https://arxiv.org/abs/2108.11661.☆15Updated last year
- MESS: Modern Electronic Structure Simulations☆19Updated 5 months ago
- ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"☆35Updated 2 years ago
- Flexible, general-purpose VMC framework, built on JAX.☆26Updated this week
- Solution of Hartree-Fock equations within Pople's STO-3G basis set☆36Updated 5 years ago
- Equivariant machine learning interatomic potentials in JAX.☆71Updated last year
- Reference implementation of "Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions" (ICLR, 2022) and "Sampling-f…☆30Updated 9 months ago
- Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"☆14Updated 4 years ago
- Basis set optimization library for quantum chemistry☆34Updated last year
- Mathematical Introduction to Electronic Structure Theory☆45Updated 6 years ago
- Implementation of a machine learned density functional☆36Updated 8 months ago
- plane wave basis set density functional thoery code☆19Updated last month
- Quantum computational chemistry based on TensorCircuit☆64Updated 4 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆47Updated 3 weeks ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆81Updated 9 months ago
- Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.☆33Updated 3 weeks ago