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) | 6.202 | 16.705 | 5.944 | 90.00 | 116.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.268 | 14.667 | 5.676 | 90.00 | 114.78 | 90.00 | -355.156 eV | 3.14% | Download CIF |
| MACE-OFF | P21/c (14) | 6.178 | 16.386 | 5.854 | 90.00 | 116.42 | 90.00 | -47592.701 kJ/mol | 0.66% | Download CIF |
| UMA Best | P21/c (14) | 6.209 | 16.730 | 5.950 | 90.00 | 116.64 | 90.00 | -351.636 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.266 | 14.640 | 5.674 | 90.00 | 114.28 | 90.00 | -355.150 eV | 3.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.098 | 16.052 | 6.028 | 90.00 | 116.24 | 90.00 | -47592.655 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.140 | 16.274 | 6.014 | 90.00 | 115.70 | 90.00 | -351.590 eV | 0.88% | 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.