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 | Cc (9) | 10.491 | 19.160 | 11.238 | 90.00 | 91.79 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 10.332 | 19.364 | 10.812 | 90.00 | 90.36 | 90.00 | -1468.431 eV | 1.19% | Download CIF |
| MACE-OFF | Cc (9) | 10.390 | 18.583 | 10.960 | 90.00 | 91.36 | 90.00 | -142105.676 kJ/mol | 1.11% | Download CIF |
| UMA Best | Cc (9) | 10.493 | 19.163 | 11.241 | 90.00 | 91.79 | 90.00 | -1461.857 eV | 0.01% | Download CIF |
| GAFF+MACE | Cc (9) | 10.315 | 19.360 | 10.835 | 90.00 | 90.39 | 90.00 | -1468.432 eV | 1.18% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 10.222 | 18.876 | 11.075 | 90.00 | 91.77 | 90.00 | -142105.654 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | Cc (9) | 10.363 | 19.200 | 11.217 | 90.00 | 91.67 | 90.00 | -1461.822 eV | 0.28% | 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.