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) | 4.543 | 12.503 | 19.764 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | P212121 (19) | 4.575 | 12.826 | 18.223 | 90.00 | 90.00 | 90.00 | -715.010 eV | 1.85% | Download CIF |
| MACE-OFF | P212121 (19) | 4.326 | 12.146 | 19.710 | 90.00 | 90.00 | 90.00 | -92910.484 kJ/mol | 1.32% | Download CIF |
| UMA Best | P212121 (19) | 4.540 | 12.506 | 19.771 | 90.00 | 90.00 | 90.00 | -710.608 eV | 0.02% | Download CIF |
| GAFF+MACE | P212121 (19) | 4.502 | 12.496 | 18.718 | 90.00 | 90.00 | 90.00 | -714.647 eV | 1.04% | Download CIF |
| GAFF+MACE-OFF | P212121 (19) | 4.442 | 12.136 | 18.819 | 90.00 | 90.00 | 90.00 | -92910.350 kJ/mol | 1.66% | Download CIF |
| GAFF+UMA | P212121 (19) | 4.433 | 12.619 | 19.401 | 90.00 | 90.00 | 90.00 | -710.200 eV | 0.87% | 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.