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) | 3.570 | 9.060 | 7.585 | 90.00 | 113.14 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 3.502 | 9.104 | 7.449 | 90.00 | 114.00 | 90.00 | -161.045 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 3.688 | 8.625 | 6.857 | 90.00 | 116.04 | 90.00 | -24262.585 kJ/mol | 3.22% | Download CIF |
| UMA Best | P21/c (14) | 3.638 | 9.164 | 7.587 | 90.00 | 113.86 | 90.00 | -160.448 eV | 0.58% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.522 | 9.081 | 7.480 | 90.00 | 114.19 | 90.00 | -161.040 eV | 0.59% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 3.415 | 9.419 | 7.451 | 90.00 | 114.27 | 90.00 | -24404.847 kJ/mol | 1.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.632 | 9.161 | 7.610 | 90.00 | 113.79 | 90.00 | -160.445 eV | 0.59% | 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.