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) | 10.067 | 9.836 | 22.998 | 90.00 | 95.06 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.806 | 9.835 | 22.803 | 90.00 | 94.09 | 90.00 | -1561.911 eV | 0.67% | Download CIF |
| MACE-OFF | P21 (4) | 9.681 | 9.467 | 22.734 | 90.00 | 94.93 | 90.00 | -144228.838 kJ/mol | 1.47% | Download CIF |
| UMA Best | P21 (4) | 9.949 | 9.662 | 23.038 | 90.00 | 95.21 | 90.00 | -1553.442 eV | 0.53% | Download CIF |
| GAFF+MACE | P21 (4) | 9.660 | 9.989 | 22.817 | 90.00 | 95.57 | 90.00 | -1561.344 eV | 1.11% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.447 | 9.810 | 22.748 | 90.00 | 95.76 | 90.00 | -144228.564 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | P21 (4) | 9.711 | 9.995 | 22.900 | 90.00 | 95.78 | 90.00 | -1553.090 eV | 0.99% | 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.