nigalanakis / Crystal_MathLinks
Algorithms to analyze and predict molecular structures
☆19Updated last week
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☆40Updated 5 months ago
- train and use graph-based ML models of potential energy surfaces☆99Updated 2 weeks ago
- MLP training for molecular systems☆49Updated last week
- ☆59Updated last month
- Particle-mesh based calculations of long-range interactions in PyTorch☆53Updated last month
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- A text-guided diffusion model for crystal structure generation☆62Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆97Updated this week
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆58Updated this week
- Active Learning for Machine Learning Potentials☆55Updated last year
- tmQM dataset files☆53Updated 3 months ago
- ☆26Updated last month
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- ☆46Updated 3 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆33Updated 2 months ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆51Updated 4 months ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- ☆82Updated 3 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆89Updated last week
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆37Updated last week
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆77Updated 3 years ago
- Collection of tutorials to use the MACE machine learning force field.☆47Updated 9 months ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆47Updated last month
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆15Updated 5 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆61Updated 2 weeks ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆19Updated last year
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 6 months ago
- A system for rapid identification and analysis of metal-organic frameworks☆57Updated 7 months ago
- ☆17Updated 8 months ago
- Basic sanity checks for MOFs.☆29Updated 2 years ago