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) | 17.655 | 6.146 | 30.023 | 90.00 | 99.90 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 17.616 | 6.047 | 29.696 | 90.00 | 100.31 | 90.00 | -2184.428 eV | 0.53% | Download CIF |
| MACE-OFF | C2/c (15) | 17.264 | 5.967 | 29.621 | 90.00 | 102.28 | 90.00 | -237374.412 kJ/mol | 1.30% | Download CIF |
| UMA Best | C2/c (15) | 17.658 | 6.148 | 30.033 | 90.00 | 99.92 | 90.00 | -2176.074 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 17.675 | 6.093 | 29.461 | 90.00 | 100.53 | 90.00 | -2184.660 eV | 0.53% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 16.879 | 5.994 | 30.050 | 90.00 | 102.01 | 90.00 | -237374.371 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | C2/c (15) | 17.069 | 6.122 | 30.315 | 90.00 | 100.82 | 90.00 | -2176.108 eV | 0.87% | 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.