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) | 26.935 | 9.174 | 6.122 | 90.00 | 101.35 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.401 | 8.967 | 5.769 | 90.00 | 97.80 | 90.00 | -940.095 eV | 1.95% | Download CIF |
| MACE-OFF | C2/c (15) | 25.542 | 8.886 | 6.240 | 90.00 | 101.91 | 90.00 | -151808.336 kJ/mol | 1.76% | Download CIF |
| UMA Best | C2/c (15) | 26.773 | 9.110 | 6.103 | 90.00 | 101.16 | 90.00 | -936.640 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.896 | 9.065 | 13.827 | 71.94 | 79.75 | 89.84 | -469.933 eV | 37.88% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.169 | 8.941 | 13.633 | 74.03 | 77.17 | 89.88 | -75904.019 kJ/mol | 37.45% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.152 | 9.243 | 13.946 | 107.15 | 102.01 | 90.52 | -468.176 eV | 35.98% | 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.