M3RG-IITD / MDBENCHGNN
☆10Updated last year
Alternatives and similar repositories for MDBENCHGNN:
Users that are interested in MDBENCHGNN are comparing it to the libraries listed below
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated last week
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆17Updated 4 months ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆27Updated last month
- Compute neighbor lists for atomistic systems☆33Updated last month
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆17Updated this week
- ☆19Updated 10 months ago
- ☆21Updated 2 months ago
- ☆28Updated 3 months ago
- ☆37Updated 2 weeks ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆14Updated 2 months ago
- python workflow toolkit☆37Updated last month
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆55Updated this week
- ☆15Updated last year
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆35Updated 7 months ago
- Library for Crystal Symmetry in Rust☆35Updated this week
- Collection of Tutorials on Machine Learning Interatomic Potentials☆14Updated 5 months ago
- Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim☆55Updated 2 months ago
- Tutorial exercises for the OPTIMADE API☆15Updated last year
- Computing representations for atomistic machine learning☆64Updated last week
- ☆11Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆15Updated 5 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆22Updated 2 weeks ago
- ☆18Updated 2 months ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated 10 months ago
- Tutorial to learn basic features of atomate2☆13Updated 4 months ago
- Software for evaluating pareto-optimal synthesis pathways☆26Updated 7 months ago
- Phonons from ML force fields☆17Updated last week
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)☆38Updated this week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆28Updated 9 months ago
- Active Learning for Machine Learning Potentials☆48Updated 8 months ago