ChemAI-Lab / ofdft_nflows
Nomalizing flows for orbita-free DFT
☆10Updated 7 months ago
Alternatives and similar repositories for ofdft_nflows:
Users that are interested in ofdft_nflows are comparing it to the libraries listed below
- ☆21Updated last year
- ☆23Updated last year
- MESS: Modern Electronic Structure Simulations☆20Updated 6 months ago
- An implementation of SchNet in JAX and JAX-MD.☆17Updated 3 years ago
- Calculate observables from neural network-based VMC (NN-VMC).☆13Updated last week
- MESS: Modern Electronic Structure Simulations☆28Updated 3 weeks ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- Code repository for "Finding symmetry breaking order parameters with Euclidean Neural Networks"☆14Updated 4 years ago
- Equivariant machine learning interatomic potentials in JAX.☆72Updated this week
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆41Updated 2 years ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆36Updated 2 years ago
- A fully autodifferentiable and variational HF☆41Updated 4 years 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…☆54Updated this week
- Zooming Memory Based Initialization (ZoMBI) algorithm for discovery of optima within challenging needle-in-a-haystack (extreme data imbal…☆16Updated last year
- ☆16Updated 4 months ago
- Training Neural Network potentials through customizable routines in JAX.☆24Updated 2 months ago
- This repo contains the datasets used for the paper The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials.☆18Updated 2 years ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆13Updated last month
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆43Updated this week
- Higher order equivariant graph neural networks for 3D point clouds☆36Updated last year
- Steerable E(3) GNN in jax☆24Updated last year
- Particle-mesh based calculations of long-range interactions in JAX☆17Updated 2 months ago
- ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"☆36Updated 2 years ago
- Input files for Batzner, S., Musaelian, A., Sun, L., Geiger, M., Mailoa, J. P., Kornbluth, M., ... & Kozinsky, B. (2021). E(3)-equivarian…☆13Updated 3 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆49Updated 2 weeks ago
- ☆14Updated 4 years ago
- ☆21Updated last year
- CUDA implementations of MACE models☆14Updated 3 months ago
- tools for graph-based machine-learning potentials in jax☆23Updated last year
- A Curated Dataset of Crystal Structures and Experimentally Measured Ionic Conductivities for Lithium Solid-State Electrolytes☆14Updated last week