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 | Pnn2 (34) | 13.304 | 13.304 | 22.787 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE Best | I41cd (110) | 13.163 | 13.163 | 22.309 | 90.00 | 90.00 | 90.00 | -2694.806 eV | 0.70% | Download CIF |
| MACE-OFF | Iba2 (45) | 12.946 | 12.960 | 22.859 | 90.00 | 90.00 | 90.00 | -323734.272 kJ/mol | 0.93% | Download CIF |
| UMA | Pc (7) | 14.049 | 14.806 | 26.501 | 90.00 | 122.01 | 90.00 | -2681.912 eV | 8.50% | Download CIF |
| GAFF+MACE | Pc (7) | 14.095 | 12.940 | 26.796 | 90.00 | 120.69 | 90.00 | -2687.802 eV | 7.22% | Download CIF |
| GAFF+MACE-OFF | Pc (7) | 13.676 | 13.297 | 26.258 | 90.00 | 121.12 | 90.00 | -323728.594 kJ/mol | 5.90% | Download CIF |
| GAFF+UMA | Pc (7) | 14.239 | 13.417 | 26.535 | 90.00 | 121.81 | 90.00 | -2682.066 eV | 7.00% | 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.