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 | P21/c (14) | 7.112 | 19.168 | 17.476 | 90.00 | 105.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.924 | 19.622 | 17.308 | 90.00 | 106.35 | 90.00 | -1608.593 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 6.892 | 18.611 | 17.229 | 90.00 | 105.71 | 90.00 | -148950.188 kJ/mol | 1.25% | Download CIF |
| UMA Best | P21/c (14) | 7.111 | 19.165 | 17.477 | 90.00 | 105.91 | 90.00 | -1602.334 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.923 | 19.740 | 17.234 | 90.00 | 106.58 | 90.00 | -1608.618 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.887 | 18.798 | 17.095 | 90.00 | 106.03 | 90.00 | -148950.190 kJ/mol | 1.23% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.111 | 19.170 | 17.471 | 90.00 | 105.91 | 90.00 | -1602.270 eV | 0.01% | 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.