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 (4) | 9.049 | 6.089 | 15.697 | 90.00 | 99.07 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.948 | 6.072 | 15.429 | 90.00 | 100.34 | 90.00 | -567.914 eV | 0.63% | Download CIF |
| MACE-OFF | P21 (4) | 8.997 | 6.070 | 15.208 | 90.00 | 100.03 | 90.00 | -59273.111 kJ/mol | 0.76% | Download CIF |
| UMA Best | P21 (4) | 9.095 | 6.128 | 15.730 | 90.00 | 99.15 | 90.00 | -565.181 eV | 0.24% | Download CIF |
| GAFF+MACE | P21 (4) | 9.037 | 6.196 | 15.124 | 90.00 | 103.10 | 90.00 | -567.904 eV | 1.30% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.035 | 6.164 | 15.111 | 90.00 | 101.55 | 90.00 | -59273.088 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21 (4) | 9.241 | 6.307 | 15.364 | 90.00 | 102.29 | 90.00 | -565.106 eV | 1.60% | 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.