Hugging Face's logo

Spaces:
rockyaaos
/
chemgraph-loop
Running

App Files Community
chemgraph-loop / precomputed

Commit History

expand thermo to all 10 molecules (IR stays <=4-atom)
db6d713
verified

rockyaaos commited on

expand thermo to all 10 molecules (IR stays <=4-atom)
8696938
verified

rockyaaos commited on

expand thermo to all 10 molecules (IR stays <=4-atom)
c7a7ad4
verified

rockyaaos commited on

expand thermo to all 10 molecules (IR stays <=4-atom)
32dbc9a
verified

rockyaaos commited on

add formaldehyde + H2O2 IR/thermo (validated)
4a2a81e
verified

rockyaaos commited on

add formaldehyde + H2O2 IR/thermo (validated)
120f3f7
verified

rockyaaos commited on

add formaldehyde + H2O2 IR/thermo (validated)
6ca8e19
verified

rockyaaos commited on

add formaldehyde + H2O2 IR/thermo (validated)
80cac20
verified

rockyaaos commited on

drop methane IR (unstable numerics); spectra = water/ammonia/CO2
da87f23
verified

rockyaaos commited on

v2: precomputed heavy runs (water so far)
df36fe9
verified

rockyaaos commited on