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) | 5.041 | 32.764 | 8.218 | 90.00 | 93.13 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.002 | 32.113 | 8.163 | 90.00 | 93.23 | 90.00 | -910.332 eV | 0.58% | Download CIF |
| MACE-OFF | P21/c (14) | 5.177 | 32.707 | 7.511 | 90.00 | 93.37 | 90.00 | -105577.229 kJ/mol | 1.93% | Download CIF |
| UMA Best | P21/c (14) | 5.034 | 32.858 | 8.203 | 90.00 | 92.92 | 90.00 | -907.240 eV | 0.12% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.005 | 31.836 | 8.126 | 90.00 | 93.01 | 90.00 | -910.340 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.180 | 32.394 | 7.543 | 90.00 | 93.48 | 90.00 | -105577.198 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.039 | 32.761 | 8.094 | 90.00 | 91.34 | 90.00 | -907.224 eV | 0.43% | 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.