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) | 32.579 | 8.124 | 10.559 | 90.00 | 105.95 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 31.854 | 8.035 | 10.288 | 90.00 | 105.32 | 90.00 | -1918.756 eV | 1.04% | Download CIF |
| MACE-OFF | C2/c (15) | 31.665 | 8.016 | 10.330 | 90.00 | 104.69 | 90.00 | -220591.427 kJ/mol | 1.17% | Download CIF |
| UMA Best | C2/c (15) | 32.583 | 8.125 | 10.561 | 90.00 | 105.95 | 90.00 | -1904.258 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 31.991 | 8.277 | 9.805 | 90.00 | 105.77 | 90.00 | -1919.487 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 31.817 | 7.953 | 10.284 | 90.00 | 104.03 | 90.00 | -220591.328 kJ/mol | 1.35% | Download CIF |
| GAFF+UMA | C2/c (15) | 32.731 | 8.041 | 10.565 | 90.00 | 104.69 | 90.00 | -1904.151 eV | 0.37% | 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.