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) | 17.049 | 4.154 | 22.656 | 90.00 | 124.54 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 17.239 | 4.454 | 21.449 | 90.00 | 124.36 | 90.00 | -901.507 eV | 2.29% | Download CIF |
| MACE-OFF | P21/c (14) | 16.621 | 4.003 | 22.455 | 90.00 | 123.90 | 90.00 | -91623.059 kJ/mol | 1.23% | Download CIF |
| UMA Best | P21/c (14) | 16.943 | 4.146 | 22.560 | 90.00 | 124.42 | 90.00 | -898.940 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.825 | 4.731 | 21.790 | 90.00 | 122.50 | 90.00 | -900.834 eV | 4.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.667 | 4.665 | 22.276 | 90.00 | 123.82 | 90.00 | -91622.492 kJ/mol | 4.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.222 | 4.767 | 22.687 | 90.00 | 125.18 | 90.00 | -898.195 eV | 4.33% | 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.