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 | P-1 (2) | 7.591 | 13.463 | 13.795 | 114.53 | 99.51 | 100.45 | - | - | Download CIF |
| MACE | P-1 (2) | 7.382 | 13.334 | 13.549 | 115.68 | 102.54 | 92.88 | -807.501 eV | 2.00% | Download CIF |
| MACE-OFF | P-1 (2) | 7.674 | 13.333 | 13.471 | 113.68 | 101.23 | 100.87 | -95115.847 kJ/mol | 1.01% | Download CIF |
| UMA | P-1 (2) | 7.470 | 13.637 | 13.858 | 115.17 | 99.62 | 100.16 | -804.262 eV | 0.65% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.761 | 12.182 | 13.500 | 66.98 | 81.80 | 89.18 | -806.848 eV | 9.40% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.447 | 12.451 | 12.721 | 103.14 | 106.21 | 96.15 | -95114.851 kJ/mol | 6.50% | Download CIF |
| GAFF+UMA Best | P-1 (2) | 7.603 | 13.445 | 13.802 | 114.28 | 99.31 | 100.55 | -804.223 eV | 0.11% | 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.