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 | P1 (1) | 4.851 | 6.288 | 9.781 | 99.96 | 101.26 | 91.04 | - | - | Download CIF |
| MACE | P1 (1) | 4.834 | 6.083 | 9.608 | 100.42 | 99.37 | 91.21 | -193.888 eV | 1.13% | Download CIF |
| MACE-OFF | P1 (1) | 4.860 | 6.200 | 9.521 | 99.62 | 100.43 | 90.85 | -24833.917 kJ/mol | 0.83% | Download CIF |
| UMA Best | P1 (1) | 4.854 | 6.293 | 9.810 | 99.93 | 101.25 | 90.94 | -193.399 eV | 0.09% | Download CIF |
| GAFF+MACE | P1 (1) | 4.725 | 6.335 | 9.499 | 108.26 | 98.72 | 91.61 | -193.835 eV | 2.09% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 4.795 | 6.603 | 9.323 | 105.35 | 95.75 | 90.48 | -24833.859 kJ/mol | 2.87% | Download CIF |
| GAFF+UMA | P1 (1) | 4.777 | 6.710 | 9.731 | 105.26 | 98.76 | 92.09 | -193.232 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.