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) | 9.106 | 13.544 | 14.530 | 110.32 | 101.90 | 105.02 | - | - | Download CIF |
| MACE | P-1 (2) | 9.048 | 13.285 | 14.050 | 110.04 | 101.75 | 104.27 | -986.367 eV | 1.09% | Download CIF |
| MACE-OFF | P-1 (2) | 9.034 | 13.344 | 14.247 | 111.60 | 101.23 | 104.68 | -112154.932 kJ/mol | 0.91% | Download CIF |
| UMA Best | P-1 (2) | 9.092 | 13.503 | 14.521 | 110.65 | 101.55 | 104.90 | -983.588 eV | 0.16% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.780 | 13.966 | 13.999 | 115.88 | 95.18 | 106.60 | -986.545 eV | 3.01% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.926 | 13.613 | 14.141 | 112.30 | 102.39 | 103.98 | -112154.970 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.934 | 14.095 | 14.409 | 115.59 | 96.19 | 105.93 | -983.332 eV | 2.23% | 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.