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) | 9.195 | 21.339 | 14.635 | 90.00 | 90.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.015 | 20.317 | 14.396 | 90.00 | 90.18 | 90.00 | -1910.508 eV | 1.40% | Download CIF |
| MACE-OFF | P21/c (14) | 8.944 | 20.732 | 14.155 | 90.00 | 90.14 | 90.00 | -199889.571 kJ/mol | 1.48% | Download CIF |
| UMA Best | P21/c (14) | 9.189 | 21.143 | 14.480 | 90.00 | 90.01 | 90.00 | -1906.166 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.174 | 20.457 | 14.217 | 90.00 | 90.22 | 90.00 | -1910.250 eV | 1.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.139 | 20.613 | 14.200 | 90.00 | 90.05 | 90.00 | -199889.329 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.208 | 20.894 | 14.487 | 90.00 | 90.13 | 90.00 | -1905.965 eV | 0.54% | 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.