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) | 23.756 | 7.175 | 15.078 | 90.00 | 102.39 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 22.876 | 7.121 | 14.623 | 90.00 | 101.36 | 90.00 | -1653.813 eV | 1.34% | Download CIF |
| MACE-OFF | Cc (9) | 23.474 | 6.961 | 14.624 | 90.00 | 102.15 | 90.00 | -210655.882 kJ/mol | 1.22% | Download CIF |
| UMA Best | Cc (9) | 23.715 | 7.047 | 14.937 | 90.00 | 102.12 | 90.00 | -1646.300 eV | 0.51% | Download CIF |
| GAFF+MACE | Cc (9) | 22.787 | 7.315 | 14.326 | 90.00 | 101.35 | 90.00 | -1654.104 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 23.398 | 7.103 | 14.455 | 90.00 | 102.43 | 90.00 | -210656.065 kJ/mol | 1.11% | Download CIF |
| GAFF+UMA | Cc (9) | 23.877 | 7.153 | 14.675 | 90.00 | 103.20 | 90.00 | -1646.220 eV | 0.66% | 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.