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) | 8.152 | 10.665 | 20.678 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 8.110 | 10.649 | 20.667 | 90.00 | 90.00 | 90.00 | -1217.370 eV | 0.12% | Download CIF |
| MACE-OFF | P212121 (19) | 8.121 | 10.546 | 20.423 | 90.00 | 90.00 | 90.00 | -136790.832 kJ/mol | 0.46% | Download CIF |
| UMA Best | P212121 (19) | 8.154 | 10.668 | 20.682 | 90.00 | 90.00 | 90.00 | -1212.388 eV | 0.01% | Download CIF |
| GAFF+MACE | P212121 (19) | 7.774 | 10.401 | 21.900 | 90.00 | 90.00 | 90.00 | -1217.393 eV | 2.17% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 7.878 | 10.207 | 21.510 | 90.00 | 90.00 | 90.00 | -136790.905 kJ/mol | 1.95% | Download CIF |
| GAFF+UMA | P212121 (19) | 8.205 | 9.841 | 22.620 | 90.00 | 90.00 | 90.00 | -1211.913 eV | 2.96% | 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.