nigalanakis / Crystal_MathLinks
Algorithms to analyze and predict molecular structures
☆20Updated last month
Alternatives and similar repositories for Crystal_Math
Users that are interested in Crystal_Math are comparing it to the libraries listed below
Sorting:
- MACE-OFF23 models☆42Updated 6 months ago
- MLP training for molecular systems☆49Updated this week
- train and use graph-based ML models of potential energy surfaces☆101Updated this week
- ☆59Updated 2 months ago
- tmQM dataset files☆53Updated 4 months ago
- ☆47Updated 3 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆89Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆98Updated 3 weeks ago
- ☆28Updated 2 weeks ago
- A system for rapid identification and analysis of metal-organic frameworks☆58Updated 8 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆53Updated 2 weeks ago
- A text-guided diffusion model for crystal structure generation☆62Updated 2 months ago
- Repository for the tmQMg dataset files and analysis scripts.☆13Updated 3 weeks ago
- Active Learning for Machine Learning Potentials☆56Updated last year
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆54Updated last week
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆20Updated last month
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 7 months ago
- Basic sanity checks for MOFs.☆29Updated 2 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated 3 months ago
- Object-oriented refactoring of the YARP package☆17Updated 2 weeks ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- The architector python package - for 3D metal complex design. C22085☆63Updated last month
- GRACE models and gracemaker (as implemented in TensorPotential package)☆65Updated last month
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆60Updated 3 weeks ago
- A Reinforcement Framework for Inverse Design of MOFs☆30Updated 11 months ago
- AI-enhanced computational chemistry☆100Updated last month
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆52Updated 4 months ago
- ☆17Updated 9 months ago
- ☆35Updated this week