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 (4) | 7.444 | 10.111 | 11.041 | 90.00 | 90.22 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.457 | 9.812 | 10.987 | 90.00 | 91.59 | 90.00 | -511.488 eV | 0.73% | Download CIF |
| MACE-OFF | P21 (4) | 7.296 | 10.040 | 10.842 | 90.00 | 91.12 | 90.00 | -77737.257 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21 (4) | 7.477 | 10.118 | 11.092 | 90.00 | 90.27 | 90.00 | -509.350 eV | 0.17% | Download CIF |
| GAFF+MACE | P21 (4) | 7.523 | 9.814 | 10.946 | 90.00 | 93.61 | 90.00 | -511.490 eV | 1.13% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.271 | 10.097 | 10.904 | 90.00 | 93.22 | 90.00 | -77737.243 kJ/mol | 0.89% | Download CIF |
| GAFF+UMA | P21 (4) | 7.429 | 10.266 | 11.234 | 90.00 | 92.08 | 90.00 | -509.308 eV | 0.75% | 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.