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) | 5.072 | 16.195 | 11.195 | 90.00 | 106.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.924 | 16.883 | 10.811 | 90.00 | 107.22 | 90.00 | -580.707 eV | 1.84% | Download CIF |
| MACE-OFF | P21/c (14) | 5.121 | 15.623 | 11.105 | 90.00 | 106.33 | 90.00 | -92373.521 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 5.099 | 16.304 | 11.245 | 90.00 | 106.42 | 90.00 | -578.997 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.757 | 17.461 | 10.813 | 90.00 | 106.34 | 90.00 | -580.675 eV | 2.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.007 | 19.950 | 11.164 | 90.00 | 109.72 | 90.00 | -92373.243 kJ/mol | 7.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.977 | 21.056 | 11.273 | 90.00 | 110.25 | 90.00 | -578.786 eV | 9.07% | 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.