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) | 10.543 | 17.161 | 10.336 | 90.00 | 104.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.541 | 16.685 | 10.256 | 90.00 | 103.18 | 90.00 | -1271.268 eV | 0.71% | Download CIF |
| MACE-OFF | P21/c (14) | 10.190 | 16.798 | 9.996 | 90.00 | 104.93 | 90.00 | -115279.390 kJ/mol | 1.50% | Download CIF |
| UMA Best | P21/c (14) | 10.502 | 17.121 | 10.314 | 90.00 | 104.50 | 90.00 | -1264.531 eV | 0.15% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.287 | 17.119 | 10.251 | 90.00 | 102.81 | 90.00 | -1271.159 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.985 | 17.160 | 10.052 | 90.00 | 104.67 | 90.00 | -115279.294 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.227 | 17.437 | 10.280 | 90.00 | 103.70 | 90.00 | -1264.488 eV | 0.92% | 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.