ChemAI-Lab / ofdft_nflowsLinks
Nomalizing flows for orbita-free DFT
☆10Updated 10 months ago
Alternatives and similar repositories for ofdft_nflows
Users that are interested in ofdft_nflows are comparing it to the libraries listed below
Sorting:
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆30Updated last week
- An implementation of SchNet in JAX and JAX-MD.☆17Updated 3 years ago
- ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"☆39Updated 3 years ago
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆40Updated 3 years ago
- ☆22Updated 2 months ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆32Updated last year
- MESS: Modern Electronic Structure Simulations☆20Updated 10 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
- ☆23Updated last year
- Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"☆14Updated 4 years ago
- Training Neural Network potentials through customizable routines in JAX.☆41Updated this week
- Steerable E(3) GNN in jax☆24Updated last year
- Calculate observables from neural network-based VMC (NN-VMC).☆15Updated 3 months ago
- ☆8Updated 2 years ago
- ☆21Updated 2 months ago
- Equivariant machine learning interatomic potentials in JAX.☆74Updated 3 months ago
- Molecular mechanics systems and simulation data☆17Updated last year
- Higher order equivariant graph neural networks for 3D point clouds☆40Updated 2 years ago
- Reference implementation of "Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions" (ICLR, 2022) and "Sampling-f…☆30Updated last year
- N-Dimensional MD engine with symmetry group constraints written in C☆49Updated last year
- Pretrained model for molecular wavefunctions☆35Updated last week
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆28Updated 2 months ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆114Updated 3 years ago
- Flexible, general-purpose VMC framework, built on JAX.☆27Updated 3 months ago
- A fully autodifferentiable and variational HF☆42Updated 5 years ago
- MESS: Modern Electronic Structure Simulations☆32Updated this week
- Robust NN MD simulator☆20Updated 2 years ago
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆103Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated last month
- ☆14Updated 5 years ago