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) | 9.166 | 10.068 | 20.920 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.614 | 9.493 | 21.991 | 90.00 | 90.00 | 90.00 | -1226.710 eV | 2.81% | Download CIF |
| MACE-OFF | P212121 (19) | 8.779 | 9.807 | 20.381 | 90.00 | 90.00 | 90.00 | -121089.516 kJ/mol | 1.57% | Download CIF |
| UMA Best | P212121 (19) | 9.080 | 9.952 | 20.593 | 90.00 | 90.00 | 90.00 | -1221.173 eV | 0.61% | Download CIF |
| GAFF+MACE | P212121 (19) | 8.322 | 10.335 | 20.003 | 90.00 | 90.00 | 90.00 | -1226.421 eV | 2.71% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 8.381 | 10.220 | 19.838 | 90.00 | 90.00 | 90.00 | -121089.620 kJ/mol | 2.54% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.624 | 10.398 | 19.984 | 90.00 | 90.00 | 90.00 | -1221.200 eV | 2.28% | 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.