jla-gardner / carbon-data
A 22.9 million carbon atom dataset
☆14Updated last year
Alternatives and similar repositories for carbon-data:
Users that are interested in carbon-data are comparing it to the libraries listed below
- ⚛ download and manipulate atomistic datasets☆40Updated 2 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆25Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆30Updated 10 months ago
- Basic sanity checks for MOFs.☆24Updated last year
- Charge equilibration method for crystal structures☆11Updated 2 years ago
- An ecosystem for digital reticular chemistry☆44Updated 5 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated 10 months ago
- ☆10Updated last week
- ☆16Updated 7 years ago
- LASP python library including scripts and auto-NNtrain workflow☆18Updated last year
- A cookbook with recipes for atomic-scale modeling of materials and molecules☆18Updated this week
- ☆21Updated last year
- ☆11Updated last year
- Particle-mesh based calculations of long-range interactions in PyTorch☆33Updated this week
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆17Updated 7 months ago
- A Reinforcement Framework for Inverse Design of MOFs☆25Updated 6 months ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated last month
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆25Updated 5 months ago
- Fair and transparent benchmark of machine-learned interatomic potentials (MLIPs), beyond basic error metrics☆56Updated last week
- High-throughput DFT of MOFs using ASE/VASP☆26Updated last year
- Some tutorial-style examples for validating machine-learned interatomic potentials☆31Updated last year
- ☆21Updated 3 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated 3 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆37Updated 6 months ago
- PyTorch Autodiff DFT-D3 Implementation.☆16Updated this week
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 8 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆17Updated last week
- A collection of files related to machine learning force fields☆21Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆17Updated 6 months ago
- ☆26Updated last month