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) | 7.088 | 21.620 | 10.757 | 90.00 | 117.93 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.209 | 21.056 | 10.440 | 90.00 | 116.35 | 90.00 | -1004.528 eV | 1.36% | Download CIF |
| MACE-OFF | P21/c (14) | 6.981 | 21.263 | 10.602 | 90.00 | 117.47 | 90.00 | -126677.896 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 7.129 | 21.698 | 10.802 | 90.00 | 117.97 | 90.00 | -1001.786 eV | 0.23% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.217 | 21.014 | 10.399 | 90.00 | 116.00 | 90.00 | -1004.540 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.008 | 21.355 | 10.565 | 90.00 | 117.86 | 90.00 | -126677.834 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.179 | 21.766 | 10.755 | 90.00 | 118.33 | 90.00 | -1001.710 eV | 0.37% | 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.