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) | 13.176 | 6.234 | 13.522 | 90.00 | 92.61 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.534 | 6.171 | 13.206 | 90.00 | 92.20 | 90.00 | -710.347 eV | 1.41% | Download CIF |
| MACE-OFF | P21/c (14) | 12.924 | 6.178 | 13.193 | 90.00 | 93.93 | 90.00 | -100934.241 kJ/mol | 1.00% | Download CIF |
| UMA Best | P21/c (14) | 13.181 | 6.236 | 13.526 | 90.00 | 92.63 | 90.00 | -708.303 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.879 | 6.024 | 14.331 | 90.00 | 95.28 | 90.00 | -710.390 eV | 3.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.820 | 6.213 | 13.160 | 90.00 | 94.52 | 90.00 | -100934.237 kJ/mol | 1.13% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.536 | 6.217 | 14.086 | 90.00 | 95.16 | 90.00 | -708.161 eV | 1.79% | 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.