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) | 7.526 | 15.940 | 13.511 | 90.00 | 117.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.587 | 15.713 | 13.229 | 90.00 | 116.74 | 90.00 | -943.144 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 7.552 | 15.747 | 13.564 | 90.00 | 120.95 | 90.00 | -110145.341 kJ/mol | 0.63% | Download CIF |
| UMA Best | P21/c (14) | 7.527 | 15.955 | 13.524 | 90.00 | 117.67 | 90.00 | -941.262 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.580 | 15.610 | 13.194 | 90.00 | 116.11 | 90.00 | -943.159 eV | 1.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.291 | 15.754 | 13.570 | 90.00 | 117.69 | 90.00 | -110145.274 kJ/mol | 0.79% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.453 | 15.962 | 13.651 | 90.00 | 116.47 | 90.00 | -941.166 eV | 0.47% | 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.