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) | 10.434 | 5.310 | 18.559 | 90.00 | 113.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.517 | 5.353 | 19.046 | 90.00 | 114.59 | 90.00 | -669.145 eV | 0.79% | Download CIF |
| MACE-OFF | P21/c (14) | 10.396 | 5.288 | 18.521 | 90.00 | 113.48 | 90.00 | -78643.250 kJ/mol | 0.18% | Download CIF |
| UMA Best | P21/c (14) | 10.447 | 5.316 | 18.582 | 90.00 | 113.66 | 90.00 | -668.193 eV | 0.06% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.546 | 5.142 | 19.842 | 90.00 | 116.01 | 90.00 | -669.158 eV | 2.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.389 | 5.102 | 19.046 | 90.00 | 113.73 | 90.00 | -78643.242 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.558 | 5.144 | 19.465 | 90.00 | 114.78 | 90.00 | -668.153 eV | 1.64% | 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.