nequip and nequix
NequIP is the foundational E(3)-equivariant neural network architecture, while NequIX builds upon it as a more efficient, budget-friendly variant optimized for foundation model training and phonon property prediction—making them ecosystem siblings where NequIX extends the original framework.
About nequip
mir-group/nequip
NequIP is a code for building E(3)-equivariant interatomic potentials
This tool helps computational chemists and materials scientists by generating highly accurate predictions of atomic forces and energies. By inputting atomic structure data, you get back predicted interatomic forces and energies, which are crucial for molecular dynamics simulations and materials property predictions. Researchers in chemistry, physics, and materials science who simulate molecular behavior and material properties at an atomic level would use this.
About nequix
atomicarchitects/nequix
[NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)
This project helps materials scientists and researchers quickly and accurately predict material properties. It takes atomic structure data as input and produces highly accurate predictions for forces, energies, and phonon properties of materials, using pre-trained Nequix models or models fine-tuned for specific applications. Researchers who need to simulate material behavior for design or analysis would use this.
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