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) | 18.874 | 6.263 | 14.257 | 90.00 | 98.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.141 | 6.283 | 14.032 | 90.00 | 97.87 | 90.00 | -1164.286 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 18.525 | 6.185 | 14.040 | 90.00 | 98.13 | 90.00 | -138820.782 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 18.880 | 6.265 | 14.259 | 90.00 | 98.54 | 90.00 | -1158.041 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.031 | 6.016 | 14.777 | 90.00 | 98.70 | 90.00 | -1164.295 eV | 2.02% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.309 | 6.140 | 14.254 | 90.00 | 97.50 | 90.00 | -138820.780 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.450 | 6.088 | 15.050 | 90.00 | 97.55 | 90.00 | -1157.701 eV | 1.86% | 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.