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) | 10.202 | 13.354 | 12.696 | 90.00 | 128.36 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.069 | 13.264 | 12.556 | 90.00 | 127.84 | 90.00 | -919.849 eV | 0.56% | Download CIF |
| MACE-OFF | P21/c (14) | 9.697 | 13.161 | 12.204 | 90.00 | 125.06 | 90.00 | -109601.493 kJ/mol | 2.02% | Download CIF |
| UMA Best | P21/c (14) | 10.209 | 13.365 | 12.704 | 90.00 | 128.40 | 90.00 | -917.304 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.109 | 13.262 | 12.442 | 90.00 | 127.61 | 90.00 | -919.851 eV | 0.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.589 | 13.217 | 12.058 | 90.00 | 123.72 | 90.00 | -109601.499 kJ/mol | 2.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.993 | 13.412 | 12.431 | 90.00 | 125.72 | 90.00 | -917.231 eV | 1.01% | 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.