itakigawa / ml-catalysisLinks
Machine Learning for Catalyst Design and Discovery
☆17Updated 6 years ago
Alternatives and similar repositories for ml-catalysis
Users that are interested in ml-catalysis are comparing it to the libraries listed below
Sorting:
- Machine Learning for Catalysis☆20Updated 2 years ago
- Tutorials on CP2K calculations☆55Updated 3 years ago
- Predicting new perovskites with ensemble Machine Learning algorithms☆10Updated 4 years ago
- Provides some useful information and the LAMMPS input files to model a polymer-metal interface.☆38Updated 3 years ago
- Python scripts for dealing with molecular dynamics script for LAMMPS☆17Updated 2 years ago
- an automatic reaction network generator for reactive molecular dynamics simulation☆91Updated last week
- A Python library for building atomic neural networks☆117Updated 4 months ago
- ☆44Updated last week
- Examples LAMMPS simulations to generate thermodynamic properties of simple molecular models☆87Updated 3 years ago
- RMD_digging is aimed to provide pre-processing and post-processing tools for the reactive molecular dynamics (ReaxFF) simulations based o…☆45Updated 2 months ago
- Simulation Input/Output for LAMMPS with ReaxFF for Atomistic Corrosion Modelling☆30Updated 6 years ago
- A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.☆40Updated last week
- ☆39Updated 6 months ago
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆37Updated 2 years ago
- A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.☆61Updated this week
- Polymer Self-Consistent Field Theory (C++/CUDA version)☆36Updated last week
- Deep Learning the Chemistry of Materials From Only Elemental Composition for Enhancing Materials Property Prediction☆97Updated 2 years ago
- Expanded dataset of mechanical properties and observed phases of multi-principal element alloys☆36Updated 3 years ago
- Data Science for Materials Science☆64Updated 3 weeks ago
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- Automated reaction pathway search for gas-phase molecules☆57Updated last week
- Deep eutectic solvent force field parameters (OPLS-DES)☆14Updated 3 years ago
- Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks☆26Updated 6 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆65Updated last year
- Tools for auto-generating the battery-materials database.☆47Updated 2 years ago
- ☆45Updated 5 years ago
- ☆110Updated 2 years ago
- LAMMPS tutorials for both beginners and advanced users☆119Updated last week
- MatDesign: a programming-free AI platform to predict and design materials☆73Updated last month
- LAMMPS input from lammpstutorials.github.io☆50Updated 3 weeks ago