M3RG-IITD / MDBENCHGNNLinks
☆11Updated 2 years ago
Alternatives and similar repositories for MDBENCHGNN
Users that are interested in MDBENCHGNN are comparing it to the libraries listed below
Sorting:
- ☆27Updated last year
- Tools for machine learnt interatomic potentials☆39Updated last week
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆22Updated last year
- ☆15Updated 2 years ago
- Alchemical machine learning interatomic potentials☆32Updated last year
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆14Updated this week
- Quick Uncertainty and Entropy via STructural Similarity☆50Updated this week
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Moment Invariants Local Atomic Descriptor☆33Updated last year
- ☆34Updated last year
- dataset augmentation for atomistic machine learning☆21Updated last week
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆78Updated last week
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- Heat-conductivity benchmark test for foundational machine-learning potentials☆29Updated 3 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆54Updated 3 weeks ago
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆46Updated this week
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆16Updated last month
- ☆31Updated this week
- Python package to interact with high-dimensional representations of the chemical elements☆46Updated this week
- Modulated automation of cluster expansion based on atomate2 and Jobflow☆12Updated 2 weeks ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆50Updated this week
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆43Updated 2 weeks ago
- A fully featured ASE calculator for xTB☆21Updated last year
- A Python package for adding uncertainties to neural network models of chemical systems.☆26Updated 3 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year
- Active Learning for Machine Learning Potentials☆62Updated last week
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆22Updated this week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated this week