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) | 15.440 | 7.417 | 14.598 | 90.00 | 117.35 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 15.354 | 7.400 | 14.257 | 90.00 | 116.91 | 90.00 | -1009.476 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 15.301 | 7.241 | 14.290 | 90.00 | 117.63 | 90.00 | -108087.229 kJ/mol | 0.92% | Download CIF |
| UMA Best | P21/c (14) | 15.492 | 7.305 | 14.511 | 90.00 | 117.56 | 90.00 | -1005.351 eV | 0.42% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.416 | 7.389 | 14.241 | 90.00 | 117.24 | 90.00 | -1009.452 eV | 0.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.864 | 7.629 | 14.106 | 90.00 | 116.86 | 90.00 | -108087.142 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.066 | 7.644 | 14.199 | 90.00 | 116.95 | 90.00 | -1005.234 eV | 1.41% | 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.