jla-gardner / carbon-dataLinks
A 22.9 million carbon atom dataset
☆14Updated 2 years ago
Alternatives and similar repositories for carbon-data
Users that are interested in carbon-data are comparing it to the libraries listed below
Sorting:
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- ⚛ download and manipulate atomistic datasets☆48Updated last month
- Alchemical machine learning interatomic potentials☆32Updated last year
- Moment Invariants Local Atomic Descriptor☆34Updated last year
- ☆25Updated 2 years ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆87Updated 2 weeks ago
- Charge equilibration method for crystal structures☆15Updated 3 years ago
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆51Updated this week
- An ecosystem for digital reticular chemistry☆52Updated last year
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆29Updated 4 years ago
- Python package to interact with high-dimensional representations of the chemical elements☆47Updated 2 weeks ago
- Depiction of Potential Energy Surfaces☆18Updated 3 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 9 months ago
- 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
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆32Updated last year
- A set of utilities and pedagogic notebooks for the use of linear and kernel methods in atomistic modeling☆24Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- Encoding chemistry to interpret crystallographic data☆27Updated this week
- ☆27Updated last year
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆40Updated last week
- Computing representations for atomistic machine learning☆74Updated last month
- Create atomistic structures with ASE, rdkit and packmol☆21Updated 2 weeks ago
- The architector python package - for 3D metal complex design. C22085☆77Updated last month
- Active Learning for Machine Learning Potentials☆63Updated last month
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated last week
- MLP training for molecular systems☆55Updated last month
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆17Updated 3 weeks ago