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 | P3 (143) | 12.792 | 12.792 | 5.900 | 90.00 | 90.00 | 120.00 | - | - | Download CIF |
| MACE | P3 (143) | 12.460 | 12.460 | 5.502 | 90.00 | 90.00 | 120.00 | -585.376 eV | 1.99% | Download CIF |
| MACE-OFF | P3 (143) | 12.672 | 12.672 | 5.700 | 90.00 | 90.00 | 120.00 | -83349.342 kJ/mol | 0.88% | Download CIF |
| UMA Best | P3 (143) | 12.793 | 12.793 | 5.900 | 90.00 | 90.00 | 120.00 | -580.100 eV | 0.01% | Download CIF |
| GAFF+MACE | P1 (1) | 5.486 | 12.473 | 12.473 | 60.00 | 90.00 | 90.00 | -585.377 eV | 34.06% | Download CIF |
| GAFF+MACE-OFF | P3 (143) | 12.643 | 12.643 | 5.698 | 90.00 | 90.00 | 120.00 | -83349.329 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P3 (143) | 12.767 | 12.767 | 5.871 | 90.00 | 90.00 | 120.00 | -580.054 eV | 0.14% | 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.