adamlaho / AMLPLinks
AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, VASP, and CP2K, with LLM agents for code selection and ASE-based AMLP-Analysis for molecular simulations and validation.
☆28Updated 3 weeks ago
Alternatives and similar repositories for AMLP
Users that are interested in AMLP 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 flexible workflow for on-the-fly learning of interatomic potential models.☆31Updated this week
- Reproduction of CGCNN for predicting material properties☆23Updated 2 weeks ago
- Alchemical machine learning interatomic potentials☆32Updated last year
- ☆40Updated last month
- Charge equilibration method for crystal structures☆16Updated 3 years ago
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- ML potentials via transfer learning☆24Updated 3 weeks ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 9 months ago
- ☆24Updated last year
- ☆25Updated 2 years ago
- A Reinforcement Framework for Inverse Design of MOFs☆34Updated last year
- 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
- ☆29Updated 6 months ago
- Encoding chemistry to interpret crystallographic data☆27Updated this week
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆60Updated 3 months ago
- A fast and accurate model to estimate DFT quality partial atomic charges of periodic materials☆28Updated 5 months ago
- Depiction of Potential Energy Surfaces☆18Updated 3 months ago
- zeo++ fork of the LSMO☆22Updated 3 years ago
- Cross-platform Optimizer for ML Interatomic Potentials☆23Updated 4 months ago
- Basic sanity checks for MOFs.☆35Updated 2 years ago
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, under proof)☆16Updated 3 weeks ago
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phonons☆16Updated last year
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Updated 11 months ago
- DFT dataset and machine learning models for high entropy alloys☆22Updated last year
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆41Updated last month
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated 2 weeks ago
- Machine-Learning-Based Interatomic Potentials for Catalysis: an Universal Catalytic Large Atomic Model☆50Updated 3 months ago
- Chemical intuition for surface science in a package.☆44Updated this week