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) | 9.072 | 15.971 | 12.403 | 90.00 | 127.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.694 | 16.047 | 12.344 | 90.00 | 126.35 | 90.00 | -1029.887 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 8.538 | 15.750 | 12.138 | 90.00 | 126.07 | 90.00 | -102330.180 kJ/mol | 1.68% | Download CIF |
| UMA Best | P21/c (14) | 9.072 | 15.977 | 12.407 | 90.00 | 127.23 | 90.00 | -1026.017 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.975 | 15.822 | 12.667 | 90.00 | 128.78 | 90.00 | -1029.722 eV | 0.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.674 | 15.730 | 12.345 | 90.00 | 127.47 | 90.00 | -102330.104 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.034 | 15.879 | 12.711 | 90.00 | 128.59 | 90.00 | -1025.971 eV | 0.70% | 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.