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 | C2 (5) | 13.571 | 8.462 | 11.455 | 90.00 | 93.83 | 90.00 | - | - | Download CIF |
| MACE | C2 (5) | 12.914 | 8.922 | 11.570 | 90.00 | 96.82 | 90.00 | -870.891 eV | 2.16% | Download CIF |
| MACE-OFF Best | C2 (5) | 13.591 | 8.402 | 11.477 | 90.00 | 93.93 | 90.00 | -119419.562 kJ/mol | 0.18% | Download CIF |
| UMA | C2 (5) | 13.555 | 8.575 | 11.530 | 90.00 | 94.05 | 90.00 | -868.284 eV | 0.37% | Download CIF |
| GAFF+MACE | C2 (5) | 12.881 | 8.090 | 12.550 | 90.00 | 90.76 | 90.00 | -870.584 eV | 3.46% | Download CIF |
| GAFF+MACE-OFF | C2 (5) | 13.595 | 8.046 | 11.830 | 90.00 | 90.86 | 90.00 | -119419.561 kJ/mol | 1.67% | Download CIF |
| GAFF+UMA | C2 (5) | 13.582 | 8.147 | 12.223 | 90.00 | 91.30 | 90.00 | -868.044 eV | 1.99% | 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.