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) | 10.574 | 10.413 | 14.794 | 90.00 | 95.00 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.140 | 9.732 | 14.237 | 90.00 | 96.39 | 90.00 | -1109.656 eV | 2.74% | Download CIF |
| MACE-OFF | P21/c (14) | 10.213 | 10.354 | 14.559 | 90.00 | 97.28 | 90.00 | -132826.026 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 10.577 | 10.417 | 14.798 | 90.00 | 95.01 | 90.00 | -1105.040 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.645 | 10.226 | 14.513 | 90.00 | 99.60 | 90.00 | -1109.277 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.184 | 10.401 | 14.650 | 90.00 | 98.08 | 90.00 | -132826.054 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.475 | 10.522 | 14.873 | 90.00 | 96.24 | 90.00 | -1105.006 eV | 0.53% | 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.