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) | 9.566 | 6.206 | 16.561 | 90.00 | 104.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.351 | 5.999 | 16.569 | 90.00 | 106.88 | 90.00 | -627.845 eV | 1.18% | Download CIF |
| MACE-OFF | P21/c (14) | 9.434 | 6.104 | 16.374 | 90.00 | 104.98 | 90.00 | -88889.462 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21/c (14) | 9.568 | 6.208 | 16.560 | 90.00 | 104.30 | 90.00 | -624.506 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.279 | 5.993 | 16.718 | 90.00 | 106.29 | 90.00 | -627.741 eV | 1.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.213 | 6.199 | 16.461 | 90.00 | 103.86 | 90.00 | -88888.727 kJ/mol | 0.78% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.217 | 6.244 | 17.067 | 90.00 | 100.75 | 90.00 | -623.551 eV | 1.55% | 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.