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 | P212121 (19) | 5.132 | 6.111 | 21.359 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 5.151 | 6.030 | 20.873 | 90.00 | 90.00 | 90.00 | -440.311 eV | 0.66% | Download CIF |
| MACE-OFF | P212121 (19) | 5.289 | 5.905 | 20.031 | 90.00 | 90.00 | 90.00 | -61789.639 kJ/mol | 2.11% | Download CIF |
| UMA Best | P212121 (19) | 5.132 | 6.113 | 21.346 | 90.00 | 90.00 | 90.00 | -439.475 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 5.251 | 5.940 | 20.758 | 90.00 | 90.00 | 90.00 | -440.325 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 5.234 | 5.949 | 20.139 | 90.00 | 90.00 | 90.00 | -61789.626 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.919 | 6.257 | 21.771 | 90.00 | 90.00 | 90.00 | -439.383 eV | 1.41% | 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.