M3RG-IITD / MDBENCHGNNLinks
☆11Updated last year
Alternatives and similar repositories for MDBENCHGNN
Users that are interested in MDBENCHGNN are comparing it to the libraries listed below
Sorting:
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆21Updated 10 months ago
- ☆25Updated 8 months ago
- Compute neighbor lists for atomistic systems☆54Updated this week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆37Updated 2 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆46Updated 3 weeks ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆12Updated last week
- Tools for machine learnt interatomic potentials☆33Updated 2 weeks ago
- ☆21Updated 3 weeks ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆23Updated this week
- python workflow toolkit☆40Updated this week
- The Wren sits on its Roost in the Aviary.☆58Updated last week
- Sparse Gaussian Process Potentials☆26Updated 3 months ago
- Collection of tutorials to use the MACE machine learning force field.☆47Updated 10 months ago
- ☆40Updated this week
- Alchemical machine learning interatomic potentials☆29Updated 8 months ago
- ☆19Updated 3 weeks ago
- ☆34Updated 9 months ago
- OVITO Python modifier to generate bulk crystal structures with target Warren-Cowley parameters.☆25Updated 5 months ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆60Updated last week
- dataset augmentation for atomistic machine learning☆19Updated 2 weeks ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆33Updated 3 months ago
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆44Updated this week
- Python package to interact with high-dimensional representations of the chemical elements☆43Updated this week
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆79Updated 7 months ago
- ☆13Updated last year
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆38Updated last month
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim☆64Updated this week
- ☆21Updated last year
- Collection of Tutorials on Machine Learning Interatomic Potentials☆19Updated 11 months ago