zishengz / gociaLinks
Global Optimizer for Clusters, Interfaces, and Adsorbates
☆28Updated 4 months ago
Alternatives and similar repositories for gocia
Users that are interested in gocia are comparing it to the libraries listed below
Sorting:
- ☆67Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆34Updated 4 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated 2 years ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆37Updated last month
- A flexible workflow for on-the-fly learning of interatomic potential models.☆30Updated 3 weeks ago
- A lightweight python package for reading and writing VASP ML_AB files☆38Updated 5 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated last year
- Python package to analyse the structural dynamics of perovskites☆44Updated 7 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated 3 weeks ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆49Updated 3 years ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆86Updated this week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆54Updated last month
- GRACE models and gracemaker (as implemented in TensorPotential package)☆65Updated last month
- ☆46Updated 9 months ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆32Updated this week
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Dealing with slabs for first principles calculations of surfaces☆64Updated last year
- ☆57Updated 3 months ago
- A... M... L...☆50Updated 3 years ago
- Active Learning for Machine Learning Potentials☆56Updated last year
- ☆42Updated 7 years ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆29Updated 10 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆23Updated 2 years ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆19Updated 2 years ago
- Repository for 2022 Summer DFT for Catalysis i-CoMSE workshop☆13Updated 2 years ago
- Examples demonstrating how to reproduce the results in the paper.☆57Updated 8 months ago
- ASE interface for fully constant potential with VASP☆35Updated 9 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 3 years ago
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year