ML potentials via transfer learning
☆25Feb 11, 2026Updated 3 weeks ago
Alternatives and similar repositories for franken
Users that are interested in franken are comparing it to the libraries listed below
Sorting:
- Auto-differentiated descriptors using Enzyme☆12Apr 2, 2025Updated 11 months ago
- The discovery of novel functional materials with targeted properties remains a fundamental challenge in materials science. In this work, …☆25Dec 30, 2025Updated 2 months ago
- AIMNet2: Fast, accurate and transferable neural network interatomic potential☆18Oct 17, 2024Updated last year
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆30Feb 23, 2026Updated last week
- JAX implementation of the NequIP neural network interatomic potential☆16Feb 24, 2026Updated last week
- A flexible workflow for on-the-fly learning of interatomic potential models.☆33Feb 6, 2026Updated last month
- Multimodal Transformer for Predicting Global Minimum Adsorption Energy☆27Apr 5, 2025Updated 11 months ago
- dataset augmentation for atomistic machine learning☆23Nov 21, 2025Updated 3 months ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Jun 9, 2021Updated 4 years ago
- Reproduction of CGCNN for predicting material properties☆23Feb 2, 2026Updated last month
- Zero Shot Molecular Generation via Similarity Kernels☆28Aug 27, 2025Updated 6 months ago
- Tools for machine learnt interatomic potentials☆44Feb 21, 2026Updated last week
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆10Sep 23, 2024Updated last year
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 4 years ago
- GAIA automates the generation of reactive MLIP datasets for atomistic simulations.☆28Nov 20, 2025Updated 3 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆71Feb 5, 2026Updated last month
- Self-describing sparse tensor data format for atomistic machine learning and beyond☆95Updated this week
- Machine Learned Interatomic Potential Tools☆24Feb 23, 2026Updated last week
- ☆13Dec 14, 2024Updated last year
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆60Updated this week
- Fine-tuning and distillation workflow for pretrained atomic potentials☆32Feb 11, 2026Updated 3 weeks ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated last month
- Torch-native C++/CUDA library to accelerate tensor-product layers in MLIPs☆55Nov 26, 2025Updated 3 months ago
- Code for automated fitting of machine learned interatomic potentials.☆138Updated this week
- Fitting interatomic potential for molecular dynamics☆13Sep 3, 2021Updated 4 years ago
- Code for the paper titled "The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials".☆16Nov 7, 2024Updated last year
- Python program for analyzing the output files of phonopy.☆14Sep 14, 2021Updated 4 years ago
- OMNI-P2x: A universal neural network potential for excited states☆12Feb 26, 2026Updated last week
- pytorch implementation of dftd2 & dftd3 (not actively maintained)☆92Jan 13, 2026Updated last month
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆35Feb 23, 2026Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Jul 21, 2022Updated 3 years ago
- A python library for calculating materials properties from the PES☆131Updated this week
- Automated physical feature engineering for polymer informatics (APFEforPI), which has been utilized for the exploitation of high thermal …☆15Jun 28, 2024Updated last year
- Materials for the ML schools at IISC 2025☆14Jan 18, 2025Updated last year
- ☆11Sep 1, 2025Updated 6 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 4 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆42Oct 17, 2025Updated 4 months ago
- Universal interatomic potentials for advanced materials modeling☆146Feb 26, 2026Updated last week
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆51Oct 21, 2025Updated 4 months ago