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) | 10.623 | 11.757 | 15.334 | 83.03 | 80.27 | 63.15 | - | - | Download CIF |
| MACE Best | P-1 (2) | 10.463 | 11.649 | 15.389 | 83.65 | 81.12 | 63.51 | -1114.148 eV | 0.63% | Download CIF |
| MACE-OFF | P-1 (2) | 10.159 | 11.568 | 15.077 | 84.16 | 77.09 | 64.65 | -106173.150 kJ/mol | 1.81% | Download CIF |
| UMA | P-1 (2) | 10.472 | 11.743 | 15.216 | 84.90 | 78.90 | 63.88 | -1111.402 eV | 0.75% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.175 | 11.049 | 16.740 | 79.76 | 80.14 | 63.66 | -1113.843 eV | 3.60% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.836 | 10.944 | 16.508 | 78.33 | 76.77 | 64.31 | -106173.095 kJ/mol | 4.53% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.096 | 11.099 | 16.692 | 79.28 | 78.55 | 63.91 | -1111.209 eV | 3.81% | 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.