This page will be updated with FAQ questions as we get them. Please feel free to add PRs if there are questions/explanations that you think others would find helpful!
How do I choose the right task?
Choose your task based on your application domain:
omol: For molecules, biology, organic chemistry, pharmaceuticals
omat: For inorganic materials, solar cells, alloys, superconductors
oc20: For heterogeneous catalysis, fuel cells, energy conversion
odac: For MOFs and direct air capture applications
omc: For molecular crystals, organic electronics
Why am I getting a 401 error when loading the model?
You need to:
Create a HuggingFace account
Request access to the UMA model
Create a token with read access at https://
huggingface .co /settings /tokens/ Login with
huggingface-cli loginor setHF_TOKENenvironment variable
Can I use UMA for periodic systems with the omol task?
The omol task was trained on aperiodic (molecular) data, so periodic systems should be treated with caution. For periodic materials, consider using omat or oc20 depending on your application.
How do I specify charge and spin for molecules?
For the omol task, set charge and spin in the atoms.info dictionary:
atoms.info.update({"spin": 1, "charge": 0})Other tasks (omat, oc20, odac, omc) expect charge=0 and spin=0.