HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | C2/c (15) | 19.059 | 10.967 | 17.250 | 90.00 | 117.09 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.923 | 10.463 | 16.399 | 90.00 | 115.57 | 90.00 | -2161.479 eV | 1.85% | Download CIF |
| MACE-OFF | C2/c (15) | 18.785 | 10.657 | 16.254 | 90.00 | 115.18 | 90.00 | -260250.503 kJ/mol | 1.85% | Download CIF |
| UMA Best | C2/c (15) | 19.234 | 10.824 | 16.901 | 90.00 | 117.71 | 90.00 | -2149.691 eV | 0.76% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.100 | 10.327 | 16.251 | 90.00 | 114.99 | 90.00 | -2161.646 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.959 | 10.651 | 16.209 | 90.00 | 115.88 | 90.00 | -260250.486 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | C2/c (15) | 19.460 | 10.803 | 16.629 | 90.00 | 117.34 | 90.00 | -2149.598 eV | 1.22% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.