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) | 9.011 | 36.152 | 14.475 | 90.00 | 121.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.934 | 35.677 | 14.302 | 90.00 | 121.71 | 90.00 | -2658.066 eV | 0.57% | Download CIF |
| MACE-OFF | P21/c (14) | 8.786 | 36.000 | 14.322 | 90.00 | 121.23 | 90.00 | -299339.257 kJ/mol | 0.70% | Download CIF |
| UMA Best | P21/c (14) | 9.010 | 36.158 | 14.476 | 90.00 | 121.60 | 90.00 | -2651.041 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.039 | 34.912 | 14.185 | 90.00 | 120.76 | 90.00 | -2657.761 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.890 | 35.057 | 14.146 | 90.00 | 121.01 | 90.00 | -299339.427 kJ/mol | 1.16% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.985 | 36.149 | 14.463 | 90.00 | 121.12 | 90.00 | -2650.754 eV | 0.11% | 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.