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) | 7.295 | 8.933 | 27.560 | 90.00 | 94.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.290 | 8.836 | 27.522 | 90.00 | 94.51 | 90.00 | -1206.324 eV | 0.23% | Download CIF |
| MACE-OFF | P21/c (14) | 6.877 | 8.587 | 24.938 | 90.00 | 92.20 | 90.00 | -147615.329 kJ/mol | 3.38% | Download CIF |
| UMA Best | P21/c (14) | 7.292 | 8.930 | 27.556 | 90.00 | 94.30 | 90.00 | -1203.449 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.321 | 8.688 | 27.465 | 90.00 | 94.49 | 90.00 | -1206.169 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.940 | 8.760 | 27.169 | 90.00 | 95.39 | 90.00 | -148899.563 kJ/mol | 1.47% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.196 | 8.925 | 27.427 | 90.00 | 94.69 | 90.00 | -1203.310 eV | 0.36% | 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.