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) | 5.940 | 10.245 | 17.410 | 90.00 | 108.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.173 | 10.292 | 17.431 | 90.00 | 110.03 | 90.00 | -711.005 eV | 0.93% | Download CIF |
| MACE-OFF | P21/c (14) | 5.779 | 10.227 | 17.332 | 90.00 | 107.30 | 90.00 | -122560.240 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 6.002 | 10.355 | 17.560 | 90.00 | 108.04 | 90.00 | -707.744 eV | 0.50% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.277 | 10.160 | 17.323 | 90.00 | 109.75 | 90.00 | -710.762 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.517 | 9.779 | 17.098 | 90.00 | 110.58 | 90.00 | -122559.998 kJ/mol | 2.90% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.137 | 10.594 | 17.445 | 90.00 | 110.11 | 90.00 | -707.408 eV | 1.34% | 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.