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) | 13.318 | 6.412 | 14.913 | 90.00 | 103.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.150 | 6.200 | 14.342 | 90.00 | 104.70 | 90.00 | -881.603 eV | 1.50% | Download CIF |
| MACE-OFF | P21/c (14) | 13.132 | 6.240 | 14.755 | 90.00 | 103.61 | 90.00 | -106043.537 kJ/mol | 0.86% | Download CIF |
| UMA Best | P21/c (14) | 13.320 | 6.385 | 14.941 | 90.00 | 103.55 | 90.00 | -877.660 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.083 | 6.213 | 14.357 | 90.00 | 104.71 | 90.00 | -881.603 eV | 1.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.057 | 6.256 | 14.758 | 90.00 | 103.38 | 90.00 | -106043.531 kJ/mol | 0.92% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.258 | 6.383 | 14.988 | 90.00 | 103.22 | 90.00 | -877.653 eV | 0.27% | 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.