NequIP: https://www.nature.com/articles/s41467-022-29939-5 preprint https://arxiv.org/abs/2101.03164
Many-body NequIP extensions (e.g. MACE): https://arxiv.org/abs/2206.07697
Code: https://flare.readthedocs.io/en/latest/
Paper: https://www.nature.com/articles/s41467-022-32294-0
Earlier version: https://www.nature.com/articles/s41524-020-0283-z preprint https://arxiv.org/abs/1904.02042v3
0.5 Trillion atom surface reaction dynamics: https://arxiv.org/abs/2204.12573
News 6/21/23: FLARE is powering the "Active Learning" component of the Azure Quantum Elements, introduced by Microsoft CEO Satya Nadella: "Just imagine speeding up chemistry simulation by as much as 500,000 times so that you can rapidly screen tens of millions of candidates to find new compounds"
Website: https://www.aiida.net/
Paper: https://doi.org/10.1016/j.commatsci.2015.09.013
News 6/21/23: AiiDA is announced as a primary workflow manager of the Microsoft Azure Quantum Elements as "... essential for automating and scaling out computations on the cloud"