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) | 40.615 | 6.506 | 13.383 | 90.00 | 102.34 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 40.535 | 6.493 | 13.387 | 90.00 | 102.50 | 90.00 | -2452.606 eV | 0.09% | Download CIF |
| MACE-OFF | C2/c (15) | 40.218 | 6.331 | 13.150 | 90.00 | 102.01 | 90.00 | -269797.906 kJ/mol | 0.93% | Download CIF |
| UMA Best | C2/c (15) | 40.648 | 6.511 | 13.399 | 90.00 | 102.35 | 90.00 | -2445.177 eV | 0.05% | Download CIF |
| GAFF+MACE | C2/c (15) | 40.603 | 6.478 | 13.457 | 90.00 | 104.68 | 90.00 | -2452.651 eV | 0.39% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 40.484 | 6.374 | 12.948 | 90.00 | 103.20 | 90.00 | -269797.849 kJ/mol | 1.02% | Download CIF |
| GAFF+UMA | C2/c (15) | 41.135 | 6.592 | 13.464 | 90.00 | 104.47 | 90.00 | -2444.902 eV | 0.73% | 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.