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) | 19.958 | 10.486 | 13.473 | 90.00 | 131.25 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.273 | 10.077 | 12.730 | 90.00 | 127.68 | 90.00 | -1392.483 eV | 2.47% | Download CIF |
| MACE-OFF | C2/c (15) | 19.437 | 10.286 | 13.113 | 90.00 | 130.63 | 90.00 | -170214.299 kJ/mol | 1.25% | Download CIF |
| UMA | C2/c (15) | 19.616 | 10.482 | 13.255 | 90.00 | 130.64 | 90.00 | -1385.333 eV | 0.62% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.375 | 10.139 | 12.884 | 90.00 | 129.39 | 90.00 | -1392.385 eV | 1.94% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 19.180 | 10.205 | 13.223 | 90.00 | 129.57 | 90.00 | -170214.233 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 19.699 | 10.338 | 13.419 | 90.00 | 131.21 | 90.00 | -1384.882 eV | 0.52% | 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.