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) | 9.970 | 27.367 | 7.533 | 90.00 | 94.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.905 | 26.809 | 7.366 | 90.00 | 94.93 | 90.00 | -1412.602 eV | 0.82% | Download CIF |
| MACE-OFF | P21/c (14) | 9.839 | 27.049 | 7.434 | 90.00 | 94.96 | 90.00 | -154102.514 kJ/mol | 0.64% | Download CIF |
| UMA Best | P21/c (14) | 9.971 | 27.374 | 7.534 | 90.00 | 94.90 | 90.00 | -1404.603 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.806 | 26.301 | 7.511 | 90.00 | 94.44 | 90.00 | -1412.736 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.776 | 26.688 | 7.450 | 90.00 | 95.19 | 90.00 | -154102.326 kJ/mol | 0.95% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.890 | 27.070 | 7.587 | 90.00 | 95.28 | 90.00 | -1404.327 eV | 0.47% | 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.