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 | C2/c (15) | 20.997 | 5.027 | 12.857 | 90.00 | 97.07 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 20.986 | 5.022 | 12.851 | 90.00 | 97.00 | 90.00 | -929.333 eV | 0.04% | Download CIF |
| MACE-OFF | C2/c (15) | 20.929 | 5.020 | 12.810 | 90.00 | 96.87 | 90.00 | -136230.945 kJ/mol | 0.16% | Download CIF |
| UMA | C2/c (15) | 21.021 | 5.038 | 12.892 | 90.00 | 97.14 | 90.00 | -926.241 eV | 0.11% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.398 | 4.924 | 12.823 | 90.00 | 96.71 | 90.00 | -929.358 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.142 | 5.370 | 12.057 | 90.00 | 90.49 | 90.00 | -136231.047 kJ/mol | 3.46% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.297 | 5.161 | 13.091 | 90.00 | 98.92 | 90.00 | -926.253 eV | 1.47% | 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.