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) | 14.736 | 9.207 | 10.104 | 90.00 | 117.20 | 90.00 | - | - | Download CIF |
| MACE | Cc (9) | 14.519 | 8.921 | 9.935 | 90.00 | 116.87 | 90.00 | -820.805 eV | 1.07% | Download CIF |
| MACE-OFF | Cc (9) | 14.140 | 9.079 | 9.921 | 90.00 | 115.80 | 90.00 | -79294.645 kJ/mol | 1.34% | Download CIF |
| UMA Best | Cc (9) | 14.610 | 9.167 | 10.068 | 90.00 | 117.09 | 90.00 | -817.490 eV | 0.29% | Download CIF |
| GAFF+MACE | Cc (9) | 14.411 | 8.894 | 10.053 | 90.00 | 117.17 | 90.00 | -820.811 eV | 1.02% | Download CIF |
| GAFF+MACE-OFF | Cc (9) | 14.077 | 9.053 | 10.016 | 90.00 | 115.77 | 90.00 | -79294.636 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | Cc (9) | 14.496 | 9.122 | 10.224 | 90.00 | 116.97 | 90.00 | -817.471 eV | 0.65% | 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.