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) | 10.246 | 12.364 | 19.695 | 90.00 | 95.81 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.130 | 12.501 | 19.103 | 90.00 | 95.15 | 90.00 | -1693.596 eV | 0.93% | Download CIF |
| MACE-OFF | P21 (4) | 10.152 | 12.166 | 19.510 | 90.00 | 95.41 | 90.00 | -178437.035 kJ/mol | 0.61% | Download CIF |
| UMA Best | P21 (4) | 10.250 | 12.367 | 19.699 | 90.00 | 95.81 | 90.00 | -1689.284 eV | 0.01% | Download CIF |
| GAFF+MACE | P21 (4) | 10.040 | 12.592 | 18.946 | 90.00 | 95.09 | 90.00 | -1693.731 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 10.149 | 12.292 | 19.309 | 90.00 | 96.27 | 90.00 | -178436.916 kJ/mol | 0.62% | Download CIF |
| GAFF+UMA | P21 (4) | 10.212 | 12.621 | 19.402 | 90.00 | 96.45 | 90.00 | -1689.175 eV | 0.71% | 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.