aimat-lab / perovskite_htm_screening
Code for paper "Accelerating the discovery of materials for integrated/complex device"
☆10Updated last year
Alternatives and similar repositories for perovskite_htm_screening:
Users that are interested in perovskite_htm_screening are comparing it to the libraries listed below
- An interactive Python application for generating geometric features of interatomic distances, atomic environment information, and coordin…☆9Updated this week
- FTCP code☆34Updated last year
- ☆53Updated 4 years ago
- SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS☆103Updated last month
- updated constant potential plugin for LAMMPS☆39Updated 2 years ago
- We developed a novel method, MOF-CGCNN, to efficiently and accurately predict the methane the volumetric uptakes at 65 bar for MOFs. Two …☆18Updated 3 years ago
- ☆58Updated 4 months ago
- Heat capacity predictor for porous materials☆12Updated 10 months ago
- A toolkit featured artificial intelligence × ab initio for computational chemistry research.☆62Updated this week
- GPTFF allowing anyone to directly download and run the AI model in an out-of-the-box manner☆51Updated last month
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆49Updated 3 weeks ago
- BAMBOO (Bytedance AI Molecular BOOster) is an AI-driven machine learning force field designed for precise and efficient electrolyte simu…☆78Updated 3 months ago
- A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.☆26Updated 7 months ago
- A... M... L...☆47Updated 3 years ago
- ASE interface for fully constant potential with VASP☆32Updated 6 months ago
- ☆28Updated 5 months ago
- ☆47Updated last week
- Machine Learning Interatomic Potential Predictions☆90Updated last year
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- GRACE models and gracemaker (as implemented in TensorPotential package)☆56Updated 3 weeks ago
- AI-enhanced computational chemistry☆80Updated last month
- ☆83Updated 5 months ago
- ☆41Updated 6 years ago
- ☆12Updated last year
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆28Updated 7 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆22Updated 10 months ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆40Updated this week
- 3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)☆41Updated 2 years ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆169Updated last week
- Defect structure-searching employing chemically-guided bond distortions☆91Updated this week