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) | 5.551 | 8.780 | 18.561 | 90.00 | 95.43 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 4.989 | 9.482 | 17.714 | 90.00 | 94.88 | 90.00 | -623.915 eV | 3.83% | Download CIF |
| MACE-OFF | P21 (4) | 5.718 | 8.018 | 18.346 | 90.00 | 94.93 | 90.00 | -66457.434 kJ/mol | 2.19% | Download CIF |
| UMA Best | P21 (4) | 5.552 | 8.783 | 18.565 | 90.00 | 95.41 | 90.00 | -624.363 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 5.290 | 8.601 | 18.378 | 90.00 | 94.70 | 90.00 | -623.272 eV | 1.36% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.647 | 8.139 | 18.357 | 90.00 | 94.76 | 90.00 | -66457.379 kJ/mol | 1.75% | Download CIF |
| GAFF+UMA | P21 (4) | 5.585 | 8.613 | 18.622 | 90.00 | 94.94 | 90.00 | -624.321 eV | 0.52% | 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.