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) | 7.409 | 18.427 | 9.249 | 90.00 | 125.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.739 | 17.287 | 9.776 | 90.00 | 127.75 | 90.00 | -652.457 eV | 2.92% | Download CIF |
| MACE-OFF | P21/c (14) | 7.391 | 18.281 | 9.167 | 90.00 | 126.64 | 90.00 | -103134.292 kJ/mol | 0.42% | Download CIF |
| UMA Best | P21/c (14) | 7.447 | 18.495 | 9.295 | 90.00 | 125.58 | 90.00 | -649.160 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.558 | 17.837 | 9.713 | 90.00 | 127.68 | 90.00 | -652.107 eV | 1.90% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.420 | 18.532 | 9.222 | 90.00 | 127.54 | 90.00 | -103134.209 kJ/mol | 0.35% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.611 | 18.788 | 9.394 | 90.00 | 127.07 | 90.00 | -648.998 eV | 1.18% | 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.