Anubhav Jain
@anubhavjain.bsky.social
Mainly research group updates
Staff Scientist at Lawrence Berkeley National Laboratory
https://hackingmaterials.lbl.gov
All views my own
Staff Scientist at Lawrence Berkeley National Laboratory
https://hackingmaterials.lbl.gov
All views my own
Checklist for ensuring articles on machine learning in chemistry are reproducible and valid - and a few anecdotes of when this was not the case. If you already do these as an author, keep in mind when refereeing as well!
Artrith et al, @NatureChemistry
https://doi.org/10.1038/s41557-021-00716-z
Artrith et al, @NatureChemistry
https://doi.org/10.1038/s41557-021-00716-z
June 9, 2025 at 10:54 PM
Checklist for ensuring articles on machine learning in chemistry are reproducible and valid - and a few anecdotes of when this was not the case. If you already do these as an author, keep in mind when refereeing as well!
Artrith et al, @NatureChemistry
https://doi.org/10.1038/s41557-021-00716-z
Artrith et al, @NatureChemistry
https://doi.org/10.1038/s41557-021-00716-z
AMSET is a new theoretical method + code to calculate electronic properties of materials from first principles. Mobility, Seebeck, electronic thermal conductivity (w/lifetimes) at ~1/500th the computing cost of DFPT+Wannier.
@alexganose et al., Nat Comm
https://doi.org/10.1038/s41467-021-22440-5
@alexganose et al., Nat Comm
https://doi.org/10.1038/s41467-021-22440-5
June 9, 2025 at 10:54 PM
AMSET is a new theoretical method + code to calculate electronic properties of materials from first principles. Mobility, Seebeck, electronic thermal conductivity (w/lifetimes) at ~1/500th the computing cost of DFPT+Wannier.
@alexganose et al., Nat Comm
https://doi.org/10.1038/s41467-021-22440-5
@alexganose et al., Nat Comm
https://doi.org/10.1038/s41467-021-22440-5
Looking to work with Fermi surfaces? Check out IFermi! Includes Fourier interpolation, object-based manipulation and property calculation (e.g., dimensionality), projection of properties, interactive viz.
@alexganose @AmySearle15 @sineatrix, JOSS
https://doi.org/10.21105/joss.03089
@alexganose @AmySearle15 @sineatrix, JOSS
https://doi.org/10.21105/joss.03089
June 9, 2025 at 10:54 PM
Looking to work with Fermi surfaces? Check out IFermi! Includes Fourier interpolation, object-based manipulation and property calculation (e.g., dimensionality), projection of properties, interactive viz.
@alexganose @AmySearle15 @sineatrix, JOSS
https://doi.org/10.21105/joss.03089
@alexganose @AmySearle15 @sineatrix, JOSS
https://doi.org/10.21105/joss.03089