eXtended Equivairant Graph Neural Network
☆17Jul 23, 2025Updated last year
Alternatives and similar repositories for XequiNet
Users that are interested in XequiNet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆30Jul 15, 2025Updated last year
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆68Aug 12, 2025Updated last year
- Repo for paper: stochastic tensor contraction for quantum chemistry☆26Jul 21, 2026Updated 2 months ago
- A light-weight PyTorch extension for equivariant deep learning☆18Feb 20, 2025Updated last year
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 4 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- A Computational Chemistry DataBase☆44Jun 28, 2021Updated 5 years ago
- This repository includes software for the paper "Multi-task learning for molecular electronic structure approaching coupled-cluster accur…☆25Oct 3, 2024Updated 2 years ago
- ☆22Nov 29, 2021Updated 4 years ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆36Updated this week
- pyscf-forge is a staging ground for code that may be suitable for pyscf-core☆56Updated this week
- ReaxNet: a polarizable long-range interactions integrated equivariant machine learning potential☆18Jan 6, 2026Updated 9 months ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 4 years ago
- ☆20Apr 30, 2026Updated 5 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- ☆70Dec 9, 2024Updated last year
- ☆26Oct 26, 2022Updated 3 years ago
- An n-dimensional rust tensor toolkit☆55Updated this week
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆109Oct 6, 2026Updated last week
- ☆39Jul 20, 2019Updated 7 years ago
- CCT3: A PSI4 plugin which performs active-space coupled-cluster CCSDt calculations and which can determine non-iterative corrections to C…☆13Oct 25, 2023Updated 2 years ago
- A collection of Neural Network Models for chemistry☆204Apr 9, 2026Updated 6 months ago
- MCMC-based algorithm for sampling surface reconstructions☆46Mar 1, 2026Updated 7 months ago
- PaiNN in jax☆11Jan 14, 2025Updated last year
- 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.
- Python module for VPT2 calculations using Psi4 and QCEngine.☆20May 16, 2026Updated 4 months ago
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 6 years ago
- LibRPA is a library offering access to physical properties computed using many-body perturbation theory.☆21Updated this week
- Ab Initio Energies☆10Aug 3, 2026Updated 2 months ago
- ☆10Sep 27, 2024Updated 2 years ago
- Efficient and Accurate Neural-Network Ansatz for Quantum Monte Carlo☆72Dec 4, 2024Updated last year
- ☆49Feb 17, 2026Updated 7 months ago
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆72Sep 17, 2019Updated 7 years ago
- Amateurish molecular electronic structure program.(for linux)☆25Nov 1, 2016Updated 9 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- MLP training for molecular systems☆61Updated this week
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations☆32Aug 13, 2026Updated 2 months ago
- Multi-collinear functional☆11Feb 12, 2026Updated 8 months ago
- JIT-compiled GPU kernels for quantum chemistry☆36Jan 30, 2026Updated 8 months ago
- ☆15Nov 13, 2022Updated 3 years ago
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆15Mar 13, 2024Updated 2 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆54Jun 28, 2018Updated 8 years ago