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 | P-1 (2) | 8.232 | 10.390 | 10.950 | 70.30 | 85.17 | 73.17 | - | - | Download CIF |
| MACE | P-1 (2) | 8.048 | 10.454 | 10.752 | 70.92 | 85.32 | 73.41 | -574.127 eV | 0.87% | Download CIF |
| MACE-OFF | P-1 (2) | 8.159 | 10.227 | 10.757 | 70.09 | 86.22 | 72.20 | -67119.942 kJ/mol | 0.91% | Download CIF |
| UMA Best | P-1 (2) | 8.241 | 10.405 | 10.962 | 70.28 | 85.19 | 73.16 | -573.578 eV | 0.06% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.750 | 10.261 | 10.616 | 75.53 | 82.97 | 81.32 | -574.141 eV | 3.13% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.052 | 10.011 | 10.607 | 74.55 | 84.59 | 81.03 | -67119.834 kJ/mol | 2.67% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.042 | 10.287 | 10.867 | 74.10 | 84.31 | 80.08 | -573.511 eV | 1.75% | 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.