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) | 10.499 | 10.672 | 16.845 | 90.00 | 122.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.849 | 10.146 | 16.346 | 90.00 | 123.60 | 90.00 | -1058.350 eV | 1.99% | Download CIF |
| MACE-OFF | P21/c (14) | 10.542 | 10.212 | 16.762 | 90.00 | 123.35 | 90.00 | -112389.781 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 10.472 | 10.521 | 16.831 | 90.00 | 122.48 | 90.00 | -1055.350 eV | 0.31% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.460 | 10.238 | 16.522 | 90.00 | 122.95 | 90.00 | -1058.273 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.582 | 9.456 | 16.603 | 90.00 | 126.32 | 90.00 | -112390.107 kJ/mol | 4.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.531 | 10.293 | 16.930 | 90.00 | 122.62 | 90.00 | -1055.178 eV | 0.76% | 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.