Sökning: "formationsenergier"

Hittade 2 uppsatser innehållade ordet formationsenergier.

  1. 1. Graph neural networks for prediction of formation energies of crystals

    Master-uppsats, Linköpings universitet/Institutionen för fysik, kemi och biologi

    Författare :Filip Ekström; [2020]
    Nyckelord :Machine learning; graph neural networks; formation energies; crystal; transfer learning; phase diagram; Maskininlärning; graf-neuronnät; formationsenergier; kristall; transfer learning; fasdiagram;

    Sammanfattning : Predicting formation energies of crystals is a common but computationally expensive task. In this work, it is therefore investigated how a neural network can be used as a tool for predicting formation energies with less computational cost compared to conventional methods. LÄS MER

  3. 2. Machine Learning of Crystal Formation Energies with Novel Structural Descriptors

    Master-uppsats, Linköpings universitet/Teoretisk Fysik

    Författare :Claudia Bratu; [2017]
    Nyckelord :Machine learning; crystal; formation energy; kernel ridge regression; KRR; representation; descriptor; feature vector representation;

    Sammanfattning : To assist technology advancements, it is important to continue the search for new materials. The stability of a crystal structures is closely connected to its formation energy. By calculating the formation energies of theoretical crystal structures it is possible to find new stable materials. LÄS MER