Gaussain plane-wave neural operator (GPWNO) is a novel approach to predict the electron density of molecule, combining two types of the bases: Gaussian-type orbital and plane-wave.
☆27Sep 19, 2024Updated last year
Alternatives and similar repositories for GPWNO
Users that are interested in GPWNO are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆11Aug 30, 2024Updated last year
- Learning energy decompositions for partial inference in GFlowNets☆16Jun 4, 2024Updated last year
- A Simple and Scalable Representation for Graph Generation (ICLR 2024)☆22Mar 19, 2024Updated 2 years ago
- Official implementation of the NeurIPS 23 spotlight paper of ♾️InfGCN♾️.☆16Dec 5, 2023Updated 2 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆40Dec 17, 2024Updated last year
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Implementation for MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks☆25Aug 28, 2025Updated 7 months ago
- [npj Comp. Mat.] Higher-order equivariant neural networks for charge density prediction in materials☆72Feb 21, 2025Updated last year
- Descriptors-free Collective Variables From Geometric Graph Neural Networks.☆12Dec 27, 2024Updated last year
- ☆36Jan 10, 2024Updated 2 years ago
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆24Sep 3, 2024Updated last year
- Multi-modal conditioning diffusion model for MOFs generation☆43Nov 19, 2025Updated 5 months ago
- Official implementation of DeepDFT model☆89Feb 28, 2023Updated 3 years ago
- ☆23Jul 3, 2025Updated 9 months ago
- ☆24Dec 4, 2020Updated 5 years ago
- Serverless GPU API endpoints on Runpod - Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Sep 22, 2023Updated 2 years ago
- Source code of "Improving Equivariant Graph Neural Networks on Large Geometric Graphs via Virtual Nodes Learning"☆30Jun 25, 2025Updated 9 months ago
- Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling☆57Mar 26, 2025Updated last year
- ☆18Apr 9, 2024Updated 2 years ago
- EC-Conf: An Ultra-fast Diffusion Model for Molecular conformation Generation with Equivariant Consistency☆12Mar 28, 2024Updated 2 years ago
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆31Dec 8, 2023Updated 2 years ago
- [Top 10 - People's Choice Award] 2022 Solution Challenge Repository for Team DALGONA☆13Jun 7, 2022Updated 3 years ago
- [NeurIPS'23 Spotlight] Learning Probabilistic Symmetrization for Architecture Agnostic Equivariance (LPS), in PyTorch☆30Apr 13, 2024Updated 2 years ago
- dataset augmentation for atomistic machine learning☆23Nov 21, 2025Updated 4 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆19Nov 24, 2024Updated last year
- Particle-mesh based calculations of long-range interactions in JAX☆27Mar 30, 2026Updated 2 weeks ago
- Unofficial minimal implementation of consistency models (CM) proposed by Song et al. 2023 on a 1D toy task in pytorch☆21May 2, 2023Updated 2 years ago
- ☆19May 11, 2023Updated 2 years ago
- ☆11Feb 20, 2026Updated last month
- ☆12Apr 15, 2024Updated 2 years ago
- Reference implementation of "Ewald-based Long-Range Message Passing for Molecular Graphs" (ICML 2023)☆53Jun 13, 2023Updated 2 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆43Apr 10, 2026Updated last week
- Python calculator for the Wigner D matrices, Clebsch-Gordan coefficients, hydrogen atoms, and irreducible representations of the Lorentz …☆11Mar 30, 2026Updated 2 weeks ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- This repository is a package to provide SAIT Machine Learning Force Field(MLFF) Framework☆40Oct 25, 2023Updated 2 years ago
- aimmd (AI for Molecular Mechanism Discovery) autonomously steers (a large number of) molecular dynamics simulations to efficiently sample…☆21Nov 22, 2025Updated 4 months ago
- Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble☆13Jul 12, 2024Updated last year
- Pseudopotential converter from upf to psp8☆11Jan 25, 2023Updated 3 years ago
- Multi-Threaded Bader Charge Partitioning☆17Mar 17, 2026Updated last month
- A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files☆17Jan 12, 2021Updated 5 years ago
- ☆17Feb 20, 2025Updated last year