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) | 7.502 | 7.154 | 21.726 | 90.00 | 108.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.414 | 7.216 | 21.710 | 90.00 | 107.86 | 90.00 | -746.439 eV | 0.39% | Download CIF |
| MACE-OFF | P21/c (14) | 7.259 | 7.159 | 21.512 | 90.00 | 105.99 | 90.00 | -95154.597 kJ/mol | 0.93% | Download CIF |
| UMA Best | P21/c (14) | 7.532 | 7.179 | 21.851 | 90.00 | 108.30 | 90.00 | -744.509 eV | 0.22% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.094 | 7.212 | 22.006 | 90.00 | 100.98 | 90.00 | -746.424 eV | 1.93% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.288 | 7.106 | 21.552 | 90.00 | 104.20 | 90.00 | -95154.532 kJ/mol | 1.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.255 | 7.302 | 22.095 | 90.00 | 98.59 | 90.00 | -743.918 eV | 2.08% | 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.