tsudalab / PDC
Efficient phase diagram construction based on uncertainty sampling
☆14Updated 2 years ago
Alternatives and similar repositories for PDC
Users that are interested in PDC are comparing it to the libraries listed below
Sorting:
- Generative deep learning model for inorganic materials☆18Updated 2 years ago
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆13Updated 9 months ago
- ☆33Updated 7 months ago
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".☆20Updated 6 months ago
- A tool for generating unique ordered structures corresponding to a given disordered structure.☆17Updated last year
- LAMMPS tutorials for both beginners and advanced users: the article☆22Updated last month
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆17Updated 2 years ago
- a Python3 library for ML modeling materials properties☆11Updated 5 years ago
- MACE_Osaka24 models☆14Updated 4 months ago
- Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learnin…☆12Updated last year
- Wyckoff Inorganic Crystal Generator Framework☆21Updated 2 months ago
- ☆17Updated 4 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆39Updated last week
- Tools to interface ChIMES with various external codes.☆22Updated 9 months ago
- ☆31Updated 4 years ago
- Sparse Gaussian Process Potentials☆27Updated last month
- A Python implementation of the direct MaxFlux method for transition state search☆29Updated 8 months ago
- Calculation of the spherical Bessel descriptors for machine learning potentials.☆9Updated 5 years ago
- NIST Interatomic Potential Repository property calculation tools☆12Updated last month
- Data-driven risk-conscious thermoelectric materials discovery☆16Updated this week
- ☆16Updated last week
- Random symmetric initialization of crystals☆21Updated 7 years ago
- ☆22Updated 2 years ago
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆33Updated last week
- A user package of LAMMPS software enabling simulations using linearized machine learning potentials☆8Updated 2 months ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆16Updated 8 months ago
- high dimensional neural network potential☆23Updated 2 years ago
- A fully automated approach to determine the melting temperature of crystalline materials☆18Updated 9 months ago