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) | 31.609 | 8.105 | 20.542 | 90.00 | 105.93 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 31.129 | 7.923 | 19.862 | 90.00 | 103.32 | 90.00 | -2677.430 eV | 1.42% | Download CIF |
| MACE-OFF | C2/c (15) | 31.432 | 8.038 | 20.268 | 90.00 | 106.12 | 90.00 | -315767.246 kJ/mol | 0.47% | Download CIF |
| UMA Best | C2/c (15) | 31.540 | 8.069 | 20.456 | 90.00 | 105.74 | 90.00 | -2668.455 eV | 0.20% | Download CIF |
| GAFF+MACE | C2/c (15) | 31.141 | 7.662 | 19.356 | 90.00 | 98.44 | 90.00 | -2678.415 eV | 2.81% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 31.236 | 7.505 | 19.600 | 90.00 | 102.26 | 90.00 | -315767.320 kJ/mol | 2.53% | Download CIF |
| GAFF+UMA | C2/c (15) | 31.367 | 7.582 | 19.813 | 90.00 | 101.84 | 90.00 | -2668.074 eV | 2.17% | 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.