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) | 13.799 | 11.081 | 10.937 | 90.00 | 98.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.973 | 10.803 | 10.691 | 90.00 | 96.43 | 90.00 | -1160.220 eV | 1.20% | Download CIF |
| MACE-OFF | P21/c (14) | 13.467 | 10.923 | 10.593 | 90.00 | 98.07 | 90.00 | -128889.411 kJ/mol | 1.21% | Download CIF |
| UMA Best | P21/c (14) | 13.790 | 11.079 | 10.920 | 90.00 | 98.62 | 90.00 | -1155.259 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.140 | 11.213 | 11.363 | 90.00 | 96.55 | 90.00 | -1159.372 eV | 3.04% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.858 | 11.319 | 11.298 | 90.00 | 95.22 | 90.00 | -128888.551 kJ/mol | 3.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.040 | 11.660 | 11.604 | 90.00 | 95.79 | 90.00 | -1154.689 eV | 4.27% | 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.