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) | 7.077 | 11.837 | 21.056 | 90.00 | 90.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.855 | 11.562 | 21.023 | 90.00 | 92.63 | 90.00 | -1205.051 eV | 1.17% | Download CIF |
| MACE-OFF | P21/c (14) | 6.951 | 11.154 | 20.789 | 90.00 | 90.22 | 90.00 | -123251.472 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21/c (14) | 7.078 | 11.840 | 21.066 | 90.00 | 90.10 | 90.00 | -1198.071 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.835 | 11.556 | 20.805 | 90.00 | 93.20 | 90.00 | -1205.061 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.834 | 11.452 | 20.545 | 90.00 | 91.47 | 90.00 | -123251.412 kJ/mol | 1.64% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.910 | 11.640 | 21.004 | 90.00 | 92.12 | 90.00 | -1198.022 eV | 0.90% | 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.