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) | 14.436 | 8.953 | 13.141 | 90.00 | 103.62 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.438 | 8.824 | 12.489 | 90.00 | 105.63 | 90.00 | -1124.419 eV | 2.41% | Download CIF |
| MACE-OFF | P21/c (14) | 14.280 | 8.743 | 12.965 | 90.00 | 102.63 | 90.00 | -115871.903 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 14.445 | 8.959 | 13.145 | 90.00 | 103.60 | 90.00 | -1122.247 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.777 | 8.499 | 13.571 | 90.00 | 103.91 | 90.00 | -1123.913 eV | 1.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.321 | 8.353 | 13.602 | 90.00 | 102.64 | 90.00 | -115871.442 kJ/mol | 1.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.346 | 8.660 | 13.911 | 90.00 | 102.37 | 90.00 | -1121.523 eV | 1.74% | 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.