eXtended Equivairant Graph Neural Network
☆14Jul 23, 2025Updated 8 months ago
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:
- ☆29Jul 15, 2025Updated 8 months ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆68Aug 12, 2025Updated 7 months ago
- A light-weight PyTorch extension for equivariant deep learning☆18Feb 20, 2025Updated last year
- 复旦大学学位Typst论文模板,覆盖本科、硕士、博士三种学位类型,同时支持学术学位与专业学位两种类别。☆20Updated this week
- An n-dimensional rust tensor library☆53Mar 13, 2026Updated last week
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated 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 3 years ago
- A Computational Chemistry DataBase☆45Jun 28, 2021Updated 4 years ago
- DIfferentiable MOlecular Simulator (DIMOS): A pyTorch based framework for machine-learning enhanced simulations☆31Nov 11, 2025Updated 4 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Updated this week
- This repository includes software for the paper "Multi-task learning for molecular electronic structure approaching coupled-cluster accur…☆24Oct 3, 2024Updated last year
- ☆21Nov 29, 2021Updated 4 years ago
- ☆26Oct 26, 2022Updated 3 years ago
- ☆65Dec 9, 2024Updated last year
- A plugin to use Nvidia GPU in PySCF package☆285Updated this week
- Python module for VPT2 calculations using Psi4 and QCEngine.☆18May 31, 2025Updated 9 months ago
- n2v: Density-to-potential Inversion Suite☆24Aug 29, 2022Updated 3 years ago
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆98Updated this week
- ☆39Jul 20, 2019Updated 6 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
- PaiNN in jax☆11Jan 14, 2025Updated last year
- Automated Complex Generator☆14Dec 16, 2024Updated last year
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- A Multi-Operator Equivariant Framework for High-Performance Machine Learning Force Fields, supporting External Fields embedding and Physi…☆18Updated this week
- Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions☆69Sep 17, 2019Updated 6 years ago
- ☆29Aug 14, 2022Updated 3 years ago
- MCP tools to connect LLMs and ABACUS jobs☆19Mar 13, 2026Updated last week
- ☆10Sep 27, 2024Updated last year
- Ab Initio Energies☆10Nov 22, 2025Updated 4 months ago
- MLP training for molecular systems☆57Updated this week
- Efficient and Accurate Neural-Network Ansatz for Quantum Monte Carlo☆73Dec 4, 2024Updated last year
- This repository gathers the SchNet4AIM code along with some instructions and readme files.☆15Mar 13, 2024Updated 2 years ago
- Amateurish molecular electronic structure program.(for linux)☆23Nov 1, 2016Updated 9 years ago
- LibRPA is a library offering access to physical properties computed using many-body perturbation theory.☆14Mar 18, 2026Updated last week
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆10Apr 9, 2024Updated last year
- Gold-Standard Chemical Database 138 (GSCDB138)☆33Updated this week
- ☆46Feb 17, 2026Updated last month
- Multi-collinear functional☆10Feb 12, 2026Updated last month
- An engine for electrostatic ML embedding for multiscale modelling.☆27Mar 11, 2026Updated 2 weeks ago