notebooks/2013-01-01-Calculating Reaction Energies with the Materials API.ipynb

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   "source": [
    "This notebook demonstrates how you can calculate reaction energies using the Materials API and pymatgen."
   ]
  },
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   "source": [
    "# Uncomment the subsequent lines in this cell to install dependencies for Google Colab.\n",
    "# !pip install pymatgen==2022.7.19"
   ]
  },
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     "text": [
      "Caculated\n",
      "CaO + CO2 -> CaCO3\n",
      "Reaction energy = -146.61075988908848 kJ mol^-1\n"
     ]
    }
   ],
   "source": [
    "from pymatgen.analysis.reaction_calculator import ComputedReaction\n",
    "from pymatgen.core import Composition\n",
    "from pymatgen.core.units import FloatWithUnit\n",
    "from pymatgen.entries.computed_entries import ComputedEntry\n",
    "from pymatgen.ext.matproj import MPRester\n",
    "\n",
    "# This initializes the REST adaptor. Put your own API key in if necessary.\n",
    "mpr = MPRester()\n",
    "\n",
    "# This gets all entries belonging to the Ca-C-O system.\n",
    "all_entries = mpr.get_entries_in_chemsys([\"Ca\", \"C\", \"O\"])\n",
    "\n",
    "# This method simply gets the lowest energy entry for all entry with the same composition.\n",
    "def get_most_stable_entry(formula):\n",
    "    relevant_entries = [\n",
    "        entry\n",
    "        for entry in all_entries\n",
    "        if entry.composition.reduced_formula == Composition(formula).reduced_formula\n",
    "    ]\n",
    "    relevant_entries = sorted(relevant_entries, key=lambda e: e.energy_per_atom)\n",
    "    return relevant_entries[0]\n",
    "\n",
    "\n",
    "CaO = get_most_stable_entry(\"CaO\")\n",
    "CO2 = get_most_stable_entry(\"CO2\")\n",
    "CaCO3 = get_most_stable_entry(\"CaCO3\")\n",
    "\n",
    "reaction = ComputedReaction([CaO, CO2], [CaCO3])\n",
    "energy = FloatWithUnit(reaction.calculated_reaction_energy, \"eV atom^-1\")\n",
    "\n",
    "print(\"Caculated\")\n",
    "print(reaction)\n",
    "print(\"Reaction energy = {}\".format(energy.to(\"kJ mol^-1\")))"
   ]
  }
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