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) | 14.808 | 5.401 | 16.322 | 90.00 | 119.20 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.083 | 5.183 | 15.804 | 90.00 | 116.16 | 90.00 | -783.263 eV | 2.30% | Download CIF |
| MACE-OFF | P21/c (14) | 14.585 | 5.271 | 15.950 | 90.00 | 118.34 | 90.00 | -99305.945 kJ/mol | 1.11% | Download CIF |
| UMA Best | P21/c (14) | 14.814 | 5.404 | 16.332 | 90.00 | 119.18 | 90.00 | -781.279 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.959 | 5.206 | 15.777 | 90.00 | 115.38 | 90.00 | -783.271 eV | 2.47% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.505 | 5.268 | 15.752 | 90.00 | 117.42 | 90.00 | -99305.959 kJ/mol | 1.50% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.658 | 5.495 | 16.083 | 90.00 | 118.16 | 90.00 | -781.282 eV | 0.80% | 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.