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) | 16.146 | 10.979 | 21.821 | 90.00 | 119.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.051 | 10.864 | 21.697 | 90.00 | 120.10 | 90.00 | -2199.526 eV | 0.42% | Download CIF |
| MACE-OFF | P21/c (14) | 15.564 | 10.697 | 21.024 | 90.00 | 118.05 | 90.00 | -233089.707 kJ/mol | 1.78% | Download CIF |
| UMA Best | P21/c (14) | 16.085 | 10.932 | 21.654 | 90.00 | 118.95 | 90.00 | -2188.602 eV | 0.32% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.164 | 10.794 | 21.646 | 90.00 | 120.72 | 90.00 | -2199.520 eV | 0.54% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 15.280 | 10.691 | 21.121 | 90.00 | 117.01 | 90.00 | -233089.698 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 15.442 | 10.856 | 21.561 | 90.00 | 116.23 | 90.00 | -2188.525 eV | 1.42% | 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.