graphcore-research / pyscf-ipu
PySCF on IPU
☆42Updated last year
Alternatives and similar repositories for pyscf-ipu
Users that are interested in pyscf-ipu are comparing it to the libraries listed below
Sorting:
- E3x is a JAX library for constructing efficient E(3)-equivariant deep learning architectures built on top of Flax.☆103Updated last month
- Exchange correlation functionals translated from libxc to jax☆45Updated last month
- jax library for E3 Equivariant Neural Networks☆204Updated 3 months ago
- Annotated implementations of equivariant (graph) neural networks in Jax: EGNN, SEGNN, NequIP.☆33Updated 2 months ago
- SE(3) Equivariant Augmented Coupling Flows. NeurIPS 2023.☆24Updated last year
- Tools for building equivariant polynomials on reductive Lie groups.☆32Updated last year
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆49Updated last month
- cuEquivariance is a math library that is a collective of low-level primitives and tensor ops to accelerate widely-used models, like DiffD…☆214Updated this week
- OpenEquivariance: a fast, open-source GPU JIT kernel generator for the Clebsch-Gordon Tensor Product.☆57Updated this week
- Build neural networks for machine learning force fields with JAX☆117Updated last week
- Steerable E(3) GNN in jax☆24Updated last year
- Higher order equivariant graph neural networks for 3D point clouds☆37Updated last year
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆47Updated last year
- [ICLR 2024 Spotlight] Official Implementation of "Enabling Efficient Equivariant Operations in the Fourier Basis via Gaunt Tensor Product…☆61Updated 6 months ago
- Implementation of the Euclidean fast attention (EFA) algorithm☆50Updated 3 months ago
- MESS: Modern Electronic Structure Simulations☆30Updated last month
- Equivariant machine learning interatomic potentials in JAX.☆72Updated 3 weeks ago
- [TMLR 2024] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆33Updated 3 months ago
- This Denoising Force Field (DFF) codebase provides a Pytorch framework for the method presented in Two for one: Diffusion models and forc…☆60Updated 11 months ago
- Pure C implementation of e3nn☆18Updated last month
- Reference implementation of "Ab-Initio Potential Energy Surfaces by Pairing GNNs with Neural Wave Functions" (ICLR, 2022) and "Sampling-f…☆30Updated 11 months ago
- CUDA implementations of MACE models☆15Updated 3 months ago
- An implementation of SchNet in JAX and JAX-MD.☆17Updated 3 years ago
- ☆21Updated last week
- ☆23Updated last year
- 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 3 weeks ago
- Repository of Quantum Datasets Publicly Available☆47Updated last month
- Fast, Expressive SE(n) Equivariant Networks through Weight-Sharing in Position-Orientation Space.☆82Updated 11 months ago
- repository and website for tutorials on 3d Euclidean equivariant neural networks☆71Updated 4 years ago
- ☆28Updated 2 years ago