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 | P21/c (14) | 9.483 | 10.393 | 21.471 | 90.00 | 115.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.113 | 10.462 | 20.716 | 90.00 | 113.37 | 90.00 | -1263.144 eV | 1.58% | Download CIF |
| MACE-OFF | P21/c (14) | 9.148 | 10.257 | 21.065 | 90.00 | 115.02 | 90.00 | -135416.794 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 9.487 | 10.402 | 21.481 | 90.00 | 115.88 | 90.00 | -1258.006 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.160 | 10.447 | 20.774 | 90.00 | 113.80 | 90.00 | -1263.119 eV | 1.39% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.229 | 10.175 | 21.286 | 90.00 | 115.56 | 90.00 | -135416.712 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.649 | 10.271 | 21.530 | 90.00 | 116.14 | 90.00 | -1257.811 eV | 0.56% | 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.