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/c (15) | 20.980 | 4.610 | 7.123 | 90.00 | 104.89 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.453 | 4.487 | 6.625 | 90.00 | 106.77 | 90.00 | -412.606 eV | 2.16% | Download CIF |
| MACE-OFF | C2/c (15) | 21.172 | 4.405 | 6.830 | 90.00 | 108.79 | 90.00 | -72519.984 kJ/mol | 1.94% | Download CIF |
| UMA Best | C2/c (15) | 21.051 | 4.622 | 7.141 | 90.00 | 105.02 | 90.00 | -409.091 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 4.405 | 6.652 | 11.005 | 105.35 | 100.40 | 91.12 | -206.293 eV | 31.57% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 4.333 | 7.075 | 10.908 | 102.14 | 98.62 | 93.75 | -36260.016 kJ/mol | 33.04% | Download CIF |
| GAFF+UMA | P-1 (2) | 4.413 | 7.307 | 11.038 | 102.45 | 97.97 | 92.89 | -204.516 eV | 34.13% | 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.