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) | 5.056 | 15.995 | 13.802 | 90.00 | 101.56 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 5.057 | 15.984 | 13.576 | 90.00 | 102.54 | 90.00 | -695.743 eV | 0.38% | Download CIF |
| MACE-OFF | P21/c (14) | 4.969 | 16.010 | 13.438 | 90.00 | 103.73 | 90.00 | -114940.540 kJ/mol | 0.94% | Download CIF |
| UMA | P21/c (14) | 5.078 | 16.226 | 13.920 | 90.00 | 101.75 | 90.00 | -693.838 eV | 0.48% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.086 | 16.400 | 13.621 | 90.00 | 102.06 | 90.00 | -695.035 eV | 0.79% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.033 | 16.307 | 13.264 | 90.00 | 100.36 | 90.00 | -114940.291 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 5.093 | 16.627 | 13.745 | 90.00 | 100.20 | 90.00 | -693.752 eV | 0.98% | 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.