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) | 18.521 | 11.232 | 22.334 | 90.00 | 100.85 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.080 | 10.981 | 21.942 | 90.00 | 101.86 | 90.00 | -3009.847 eV | 1.16% | Download CIF |
| MACE-OFF | C2/c (15) | 18.360 | 10.932 | 22.161 | 90.00 | 101.38 | 90.00 | -365351.167 kJ/mol | 0.77% | Download CIF |
| UMA Best | C2/c (15) | 18.493 | 11.151 | 22.328 | 90.00 | 101.14 | 90.00 | -3000.151 eV | 0.18% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.060 | 10.971 | 21.949 | 90.00 | 102.40 | 90.00 | -3009.856 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 18.020 | 10.934 | 21.727 | 90.00 | 102.59 | 90.00 | -365351.657 kJ/mol | 1.51% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.173 | 11.137 | 22.397 | 90.00 | 101.41 | 90.00 | -2999.816 eV | 0.55% | 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.