learningmatter-mit / alchemical-mlipLinks
Alchemical machine learning interatomic potentials
β32Updated last year
Alternatives and similar repositories for alchemical-mlip
Users that are interested in alchemical-mlip are comparing it to the libraries listed below
Sorting:
- β33Updated last week
- π [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics β¦β84Updated this week
- A molecular simulation package integrating MLFFs in MOFs for DACβ41Updated 2 months ago
- Train, fine-tune, and manipulate machine learning models for atomistic systemsβ50Updated last week
- Benchmarking foundation Machine Learning Potentials with Lattice Thermal Conductivity from Anharmonic Phononsβ16Updated last year
- Active Learning for Machine Learning Potentialsβ63Updated last month
- Quick Uncertainty and Entropy via STructural Similarityβ54Updated last week
- β28Updated 5 months ago
- β download and manipulate atomistic datasetsβ48Updated last month
- Reproduction of CGCNN for predicting material propertiesβ23Updated last week
- MACE_Osaka24 modelsβ23Updated last year
- Collection of tutorials to use the MACE machine learning force field.β50Updated last year
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integrβ¦β54Updated last month
- Tools for machine learnt interatomic potentialsβ41Updated last week
- Compute neighbor lists for atomistic systemsβ68Updated 2 weeks ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithmsβ28Updated last week
- A collection of files related to machine learning force fieldsβ23Updated 2 years ago
- Cross-platform Optimizer for ML Interatomic Potentialsβ21Updated 3 months ago
- dataset augmentation for atomistic machine learningβ21Updated last month
- β21Updated last year
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPβ¦β96Updated 2 weeks ago
- Software for evaluating pareto-optimal synthesis pathwaysβ25Updated last year
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent crβ¦β20Updated last year
- Heat-conductivity benchmark test for foundational machine-learning potentialsβ29Updated 4 months ago
- β15Updated 2 years ago
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messagesβ24Updated 2 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditionsβ32Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentialsβ34Updated 2 years ago
- Phonons from ML force fieldsβ23Updated 5 months ago
- DARA: Data-driven automated Rietveld analysis for powder XRD phase search and refinementβ29Updated last month