jcwang587 / cgcnn2Links
Reproduction of CGCNN for predicting material properties
☆23Updated 2 weeks ago
Alternatives and similar repositories for cgcnn2
Users that are interested in cgcnn2 are comparing it to the libraries listed below
Sorting:
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 3 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated last week
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- ☆40Updated last month
- Alchemical machine learning interatomic potentials☆32Updated last year
- Phonons from ML force fields☆23Updated 6 months ago
- Cross-platform Optimizer for ML Interatomic Potentials☆23Updated 4 months ago
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆14Updated last month
- Charge equilibration method for crystal structures☆16Updated 3 years ago
- Random symmetric initialization of crystals☆25Updated 8 years ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆27Updated 3 months ago
- Some tutorial-style examples for validating machine-learned interatomic potentials☆34Updated 2 years ago
- Tutorial exercises for the OPTIMADE API☆17Updated 2 years ago
- ☆29Updated 6 months ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Updated last year
- A Benchmarking Framework for Crystal GNNs☆20Updated 2 years ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated last year
- SPINNER (Structure Prediction of Inorganic crystals using Neural Network potentials with Evolutionary and Random searches)☆15Updated last year
- zeo++ fork of the LSMO☆22Updated 3 years ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆29Updated 5 months ago
- dataset augmentation for atomistic machine learning☆22Updated 2 months ago
- Python interface for the zeo++ package☆15Updated 5 months ago
- ML potentials via transfer learning☆24Updated 3 weeks ago
- Licensed under Academic Non-Commercial Share-Alike License☆17Updated 4 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆55Updated 2 months ago
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated last year
- A flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- Software for evaluating pareto-optimal synthesis pathways☆24Updated last year
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆17Updated 3 months ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44Updated last month