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) | 6.465 | 24.986 | 10.690 | 90.00 | 117.49 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.376 | 25.812 | 10.079 | 90.00 | 122.38 | 90.00 | -989.135 eV | 2.19% | Download CIF |
| MACE-OFF | P21/c (14) | 6.489 | 25.279 | 9.899 | 90.00 | 117.09 | 90.00 | -128008.887 kJ/mol | 1.53% | Download CIF |
| UMA | P21/c (14) | 6.616 | 25.750 | 10.147 | 90.00 | 117.05 | 90.00 | -986.826 eV | 1.79% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.415 | 24.480 | 11.231 | 90.00 | 123.40 | 90.00 | -988.384 eV | 1.86% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.360 | 23.665 | 11.102 | 90.00 | 120.92 | 90.00 | -128009.886 kJ/mol | 2.11% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 6.443 | 24.773 | 11.185 | 90.00 | 120.95 | 90.00 | -987.276 eV | 1.29% | 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.