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 (4) | 10.687 | 7.760 | 12.030 | 90.00 | 97.45 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.190 | 7.452 | 11.928 | 90.00 | 95.49 | 90.00 | -616.510 eV | 1.76% | Download CIF |
| MACE-OFF | P21 (4) | 10.216 | 7.510 | 11.813 | 90.00 | 96.63 | 90.00 | -72716.145 kJ/mol | 1.65% | Download CIF |
| UMA Best | P21 (4) | 10.623 | 7.716 | 12.030 | 90.00 | 97.41 | 90.00 | -613.952 eV | 0.20% | Download CIF |
| GAFF+MACE | P21 (4) | 9.612 | 7.836 | 11.608 | 90.00 | 92.55 | 90.00 | -616.226 eV | 2.88% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.537 | 8.242 | 11.304 | 90.00 | 96.14 | 90.00 | -72716.220 kJ/mol | 3.96% | Download CIF |
| GAFF+UMA | P21 (4) | 9.824 | 8.344 | 11.441 | 90.00 | 95.98 | 90.00 | -613.934 eV | 3.55% | 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.