issues
search
learningmatter-mit
/
geom
GEOM: Energy-annotated molecular conformations
193
stars
24
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
What are the units for positions and energies? Is it Ang and eV?
#13
tkreiman
opened
2 months ago
0
drug data: drugs_crude.msgpack and rdkit_folder/drugs don't match
#12
limei0307
closed
7 months ago
3
Different numbers of molecules
#11
bdy9527
closed
10 months ago
1
Atomization energies
#10
shenoynikhil
closed
1 year ago
1
xyz data for lipo dataset
#9
heliogabale
closed
1 year ago
3
Need preprocessing codes for molecules given as clusters
#8
Qcactus
closed
2 years ago
7
Boltzmann weights
#7
hansen7
opened
2 years ago
1
Different SMILES in rdkit mols and key?
#6
HannesStark
closed
3 years ago
1
Map QM9 GEOM to QM9
#5
HannesStark
closed
3 years ago
13
More on conformers
#4
hansen7
closed
3 years ago
4
How to Checksum
#3
hansen7
closed
3 years ago
1
How to align the order of atoms in 'xyz' with the order in SMILES?
#2
PKUterran
closed
3 years ago
2
Code for data loading and training
#1
dtchang
closed
3 years ago
1