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) | 7.310 | 17.218 | 13.491 | 90.00 | 120.22 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.339 | 16.630 | 13.219 | 90.00 | 122.20 | 90.00 | -993.848 eV | 1.16% | Download CIF |
| MACE-OFF | P21/c (14) | 6.998 | 16.773 | 11.925 | 90.00 | 119.25 | 90.00 | -122123.809 kJ/mol | 3.17% | Download CIF |
| UMA Best | P21/c (14) | 7.309 | 17.216 | 13.489 | 90.00 | 120.22 | 90.00 | -990.603 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.273 | 16.726 | 13.269 | 90.00 | 121.47 | 90.00 | -993.798 eV | 0.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.994 | 17.111 | 13.386 | 90.00 | 120.14 | 90.00 | -122983.689 kJ/mol | 0.96% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.262 | 17.180 | 13.578 | 90.00 | 120.60 | 90.00 | -990.581 eV | 0.29% | 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.