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 | C2/c (15) | 33.626 | 7.471 | 24.844 | 90.00 | 108.47 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 34.276 | 6.570 | 24.397 | 90.00 | 106.98 | 90.00 | -3860.725 eV | 2.77% | Download CIF |
| MACE-OFF | C2/c (15) | 33.079 | 7.403 | 24.325 | 90.00 | 108.11 | 90.00 | -510377.177 kJ/mol | 0.81% | Download CIF |
| UMA Best | C2/c (15) | 33.452 | 7.433 | 24.770 | 90.00 | 108.22 | 90.00 | -3832.412 eV | 0.24% | Download CIF |
| GAFF+MACE | C2/c (15) | 32.075 | 6.510 | 25.050 | 90.00 | 106.20 | 90.00 | -3859.990 eV | 3.26% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 32.997 | 7.107 | 25.589 | 90.00 | 108.18 | 90.00 | -510373.723 kJ/mol | 1.65% | Download CIF |
| GAFF+UMA | C2/c (15) | 33.131 | 7.215 | 25.777 | 90.00 | 108.54 | 90.00 | -3828.755 eV | 1.45% | 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.