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) | 12.363 | 5.876 | 15.136 | 90.00 | 90.31 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 12.340 | 5.732 | 14.946 | 90.00 | 94.74 | 90.00 | -654.262 eV | 1.06% | Download CIF |
| MACE-OFF Best | C2/c (15) | 12.234 | 5.872 | 14.907 | 90.00 | 90.39 | 90.00 | -134656.612 kJ/mol | 0.45% | Download CIF |
| UMA | C2/c (15) | 12.668 | 5.959 | 15.422 | 90.00 | 90.15 | 90.00 | -649.800 eV | 0.98% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.764 | 6.406 | 15.705 | 80.93 | 88.99 | 63.68 | -326.514 eV | 14.42% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.956 | 6.260 | 15.769 | 84.69 | 79.16 | 63.49 | -67328.167 kJ/mol | 14.40% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.985 | 6.565 | 15.940 | 98.47 | 96.66 | 109.18 | -324.586 eV | 14.59% | 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.