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) | 11.731 | 5.901 | 15.619 | 90.00 | 98.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.817 | 6.204 | 15.582 | 90.00 | 100.91 | 90.00 | -542.855 eV | 1.27% | Download CIF |
| MACE-OFF | P21/c (14) | 12.046 | 5.995 | 14.112 | 90.00 | 98.42 | 90.00 | -88164.562 kJ/mol | 2.34% | Download CIF |
| UMA | P21/c (14) | 11.702 | 5.877 | 15.574 | 90.00 | 98.06 | 90.00 | -749.184 eV | 0.17% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.603 | 5.870 | 15.612 | 90.00 | 99.25 | 90.00 | -750.311 eV | 0.37% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.711 | 5.727 | 14.912 | 90.00 | 97.67 | 90.00 | -88821.134 kJ/mol | 1.33% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 11.701 | 5.880 | 15.571 | 90.00 | 98.14 | 90.00 | -749.180 eV | 0.16% | 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.