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) | 9.435 | 8.415 | 14.737 | 90.00 | 97.28 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.304 | 8.249 | 14.184 | 90.00 | 97.44 | 90.00 | -762.047 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 9.281 | 8.497 | 14.391 | 90.00 | 96.62 | 90.00 | -99317.629 kJ/mol | 0.89% | Download CIF |
| UMA Best | P21/c (14) | 9.444 | 8.425 | 14.742 | 90.00 | 97.30 | 90.00 | -756.785 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.742 | 8.221 | 13.498 | 90.00 | 96.07 | 90.00 | -762.083 eV | 2.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.765 | 8.517 | 13.625 | 90.00 | 94.19 | 90.00 | -99317.580 kJ/mol | 2.33% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.960 | 8.420 | 13.953 | 90.00 | 95.40 | 90.00 | -756.683 eV | 2.00% | 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.