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) | 13.736 | 17.136 | 23.276 | 90.00 | 123.99 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.733 | 17.121 | 23.256 | 90.00 | 124.08 | 90.00 | -2942.080 eV | 0.04% | Download CIF |
| MACE-OFF | P21/c (14) | 13.484 | 16.878 | 22.962 | 90.00 | 124.26 | 90.00 | -280759.516 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 13.737 | 17.138 | 23.279 | 90.00 | 123.99 | 90.00 | -2929.226 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.190 | 16.597 | 23.267 | 90.00 | 125.38 | 90.00 | -2942.154 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.007 | 16.459 | 23.047 | 90.00 | 124.28 | 90.00 | -280759.461 kJ/mol | 1.18% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.155 | 16.642 | 23.195 | 90.00 | 124.32 | 90.00 | -2928.932 eV | 1.08% | 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.