☆16Feb 9, 2026Updated 7 months ago
Alternatives and similar repositories for graph-free-transformer
Users that are interested in graph-free-transformer are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- PaiNN in jax☆11Jan 14, 2025Updated last year
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆60Sep 26, 2025Updated 11 months ago
- A lammps fix module to perform path integral molecular dynamics (PIMD) tasks.☆11May 28, 2022Updated 4 years ago
- ☆15Oct 28, 2025Updated 10 months ago
- ☆81Dec 15, 2025Updated 9 months 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.
- The Nutmeg machine learning models☆11Jan 23, 2025Updated last year
- Learning Hamiltonian Flow Maps via Mean Flow Consistency for Large-Timestep Molecular Dynamics☆40Jul 4, 2026Updated 2 months ago
- Official repository for the paper "Higher-Rank Irreducible Cartesian Tensors for Equivariant Message Passing".☆21Dec 4, 2025Updated 9 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆35Aug 13, 2026Updated last month
- ☆18Jul 29, 2024Updated 2 years ago
- ☆28Updated this week
- ☆10Sep 13, 2024Updated 2 years ago
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆14Jun 27, 2025Updated last year
- Official implementation of All Atom Diffusion Transformers (ICML 2025)☆318Apr 13, 2026Updated 5 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆140May 3, 2026Updated 4 months ago
- ☆15Jul 21, 2026Updated last month
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆14Feb 13, 2024Updated 2 years ago
- graph2mat: Graph to matrix conversion☆25Sep 7, 2026Updated last week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆87Updated this week
- This repository contains the data and scripts necessary to reproduce the results presented in the paper: **"Scalable molecular simulation…☆50Jun 2, 2024Updated 2 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆14Jan 6, 2025Updated last year
- Training Neural Network potentials through customizable routines in JAX.☆73Updated this week
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆46Apr 28, 2026Updated 4 months 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.
- ☆10Mar 31, 2023Updated 3 years ago
- ☆17Sep 16, 2025Updated last year
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆42Mar 9, 2026Updated 6 months ago
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- ALCHEMI Toolkit is a developer toolkit for accelerating training and inference for AI in chemistry and material science.☆167Updated this week
- Graph neural network for predicting NMR chemical shifts☆55May 6, 2022Updated 4 years ago
- ☆29Nov 3, 2025Updated 10 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆41Dec 17, 2024Updated last year
- Automated Complex Generator☆16Dec 16, 2024Updated last year
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- A collection of QM data for training potential functions☆204Feb 25, 2026Updated 6 months ago
- Implementation of the Euclidean fast attention (EFA) algorithm☆104Jan 7, 2026Updated 8 months ago
- ☆23Dec 10, 2024Updated last year
- Code for “From Molecules to Materials Pre-training Large Generalizable Models for Atomic Property Prediction”.☆62Oct 22, 2024Updated last year
- ☆11Aug 29, 2022Updated 4 years ago
- ☆13Dec 13, 2023Updated 2 years ago
- A benchmark for Large Atomistic Models☆20Updated this week