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) | 29.522 | 9.995 | 9.983 | 90.00 | 98.06 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 29.157 | 9.640 | 9.834 | 90.00 | 98.95 | 90.00 | -2001.819 eV | 1.13% | Download CIF |
| MACE-OFF | C2/c (15) | 28.610 | 9.692 | 9.812 | 90.00 | 97.93 | 90.00 | -183205.148 kJ/mol | 1.32% | Download CIF |
| UMA Best | C2/c (15) | 29.511 | 10.037 | 9.892 | 90.00 | 98.06 | 90.00 | -1990.968 eV | 0.23% | Download CIF |
| GAFF+MACE | C2/c (15) | 28.133 | 9.670 | 10.146 | 90.00 | 97.67 | 90.00 | -2002.040 eV | 1.64% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 27.757 | 9.776 | 9.933 | 90.00 | 96.92 | 90.00 | -183205.049 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | C2/c (15) | 28.185 | 10.081 | 10.006 | 90.00 | 97.40 | 90.00 | -1990.905 eV | 1.00% | 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.