muhrin / miladLinks
Moment Invariants Local Atomic Descriptor
β34Updated last year
Alternatives and similar repositories for milad
Users that are interested in milad are comparing it to the libraries listed below
Sorting:
- A fully featured ASE calculator for xTBβ22Updated last year
- π [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics β¦β85Updated last week
- An ecosystem for digital reticular chemistryβ52Updated last year
- The architector python package - for 3D metal complex design. C22085β76Updated 3 weeks ago
- Create atomistic structures with ASE, rdkit and packmolβ21Updated last week
- Train, fine-tune, and manipulate machine learning models for atomistic systemsβ51Updated last week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated moleculesβ56Updated last week
- β27Updated last year
- open data sets for machine learning pertaining to porous materialsβ27Updated 2 years ago
- Alchemical machine learning interatomic potentialsβ32Updated last year
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integrβ¦β54Updated last month
- β download and manipulate atomistic datasetsβ48Updated last month
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPβ¦β96Updated 3 weeks ago
- Software for evaluating pareto-optimal synthesis pathwaysβ24Updated last year
- β35Updated 2 weeks ago
- 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
- Quick Uncertainty and Entropy via STructural Similarityβ54Updated 2 weeks ago
- Display and Edit Molecules (https://zndraw.icp.uni-stuttgart.de)β47Updated last week
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.β38Updated 2 years ago
- β21Updated last year
- Official repository for the paper "Uncertainty-biased molecular dynamics for learning uniformly accurate interatomic potentials".β21Updated last year
- A software for automating materials science computationsβ33Updated 2 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditionsβ32Updated last year
- Python package to interact with high-dimensional representations of the chemical elementsβ47Updated last week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)β28Updated last year
- MLP training for molecular systemsβ55Updated 3 weeks ago
- MACE_Osaka24 modelsβ24Updated last year
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modelingβ24Updated 2 years ago
- dataset augmentation for atomistic machine learningβ21Updated last month
- Tools for machine learnt interatomic potentialsβ41Updated 3 weeks ago