diff --git "a/example/train.extxyz" "b/example/train.extxyz" new file mode 100644--- /dev/null +++ "b/example/train.extxyz" @@ -0,0 +1,11000 @@ +20 +Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3:velocities:R:3:displacements:R:3:update_velocities:R:3 timestep=7.0 pbc="T T T" +O 0.89922967 5.70543044 5.88892613 0.00114957 -0.00133415 0.00108745 0.03032356 -0.00467280 0.00920872 0.00959320 -0.00095336 0.00133751 +C 2.28238197 5.93758417 5.86452712 0.00990207 0.00132892 0.00968514 0.05985878 0.00078526 0.06647147 0.00359553 -0.00137588 0.00777601 +H 0.27729490 6.35188643 6.22192447 -0.01792371 0.00473795 -0.00883645 0.05155780 0.02961995 -0.11161028 0.01458335 0.02152049 -0.01526657 +C 3.18346790 4.82770245 5.97143111 0.00511239 -0.00922684 -0.00770739 0.00350884 -0.03082576 -0.05420652 -0.00294493 0.00108679 -0.00658379 +H 2.15100233 8.06789108 5.68362701 0.00160465 -0.00137945 -0.00483444 0.04691104 0.03612522 -0.05085167 0.00203680 0.01470096 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4.08488643 7.42530404 6.88803512 0.00690439 -0.00470607 0.00005243 0.06184662 -0.01182934 0.00322275 0.00865548 0.00213055 0.00155326 +H 2.05507814 7.87047377 7.26804606 -0.00429207 0.00622895 -0.00496342 -0.01852582 -0.07943761 -0.07496566 -0.00680287 -0.01310113 -0.00356575 +C 5.09021520 6.70142383 6.18024690 0.00760043 -0.00080388 -0.00001806 0.00607287 -0.01290765 0.00641863 -0.00506063 -0.00328414 0.00140024 +H 4.34711549 8.23859286 7.50803469 0.01215847 0.01710902 0.00444482 0.07673347 -0.00676707 0.00461577 0.00837114 -0.02216014 -0.00577679 +C 4.65961023 5.68261291 5.30461925 0.00182805 -0.00503223 0.00221102 0.01620662 -0.03224161 0.02454049 0.00357724 -0.00460678 0.00513998 +N 6.36907831 7.03224769 6.49706217 -0.00167637 -0.00047448 0.00019467 -0.01849768 0.01635350 0.02282934 -0.00172272 0.00653446 0.00794687 +C 3.28446054 5.43163954 5.19920290 0.00051204 -0.00001280 0.00563669 -0.00030118 -0.00346363 0.02496032 -0.00176180 -0.00214829 -0.00014074 +H 5.29618086 5.06802059 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0.04801245 -0.07489691 0.00334127 0.01907287 -0.01044264 0.01740764 +C 7.28351273 7.46328542 5.81003678 -0.00514344 -0.00202110 0.00029286 0.01357613 0.01230377 0.00207904 0.00881972 0.00399966 0.00080011 +H 7.00711375 5.58146782 6.45170103 0.00090203 -0.02792092 -0.01420705 0.05326015 -0.06499912 -0.12762379 0.00595413 0.02175571 -0.02249427 +O 6.85812712 8.58703965 5.45075696 0.00213114 0.00012585 -0.00097598 0.01194592 -0.01619884 -0.00398042 0.00103962 -0.00393981 -0.00041390 +C 8.80756718 7.33125901 6.08455744 0.00583172 0.00220447 -0.00099519 -0.01041697 0.01108837 0.01069252 -0.00721971 0.00110050 0.00080007 +H 9.08231476 7.92619954 6.97547820 -0.02390004 0.02385540 -0.01779730 -0.11094186 0.18379003 -0.11683637 -0.00020694 0.02652974 -0.00893534 +H 9.00924899 6.29787358 6.37183181 -0.02665183 0.00873691 0.00624891 -0.04455458 0.00466638 0.04158094 0.01398456 -0.00141983 0.01310084 +H 9.40096902 7.67389046 5.24662075 -0.02008989 -0.02889183 0.02000688 0.02991524 -0.14592468 -0.09524821 0.01004358 -0.01596016 -0.02043767 +20 +Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3:velocities:R:3:displacements:R:3:update_velocities:R:3 timestep=7.0 pbc="T T T" +O 0.99885594 5.78835591 5.82294400 -0.00404117 0.00214044 -0.00355673 -0.02198210 0.01399769 -0.02725074 -0.00169814 0.00205595 -0.00319961 +C 2.33966893 6.04565792 5.93413792 0.00256099 -0.00327201 0.00792767 -0.00661552 -0.02631218 0.03839685 -0.00274022 -0.00427273 0.00149252 +H 0.67825970 5.62473903 4.94714871 -0.00295549 -0.01308253 -0.00839329 0.03994259 -0.09043826 -0.01210005 0.01071490 -0.01482023 -0.00440218 +C 2.75370370 6.63928900 7.11789104 0.00906111 -0.00309002 0.00025947 0.05498002 -0.00905931 0.01803748 0.00389694 -0.00222890 0.00136035 +H 3.02002867 5.28715969 3.98523099 -0.01442208 0.01294973 -0.01439753 -0.16828253 0.08558414 -0.01621938 -0.01992800 0.01341877 0.01594555 +C 4.10487255 7.03781492 7.27207385 -0.00226605 0.00537688 -0.00893422 0.00443168 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0.01963088 0.02053406 -0.01681590 +C 7.44271145 7.04848732 5.64685382 0.00084103 -0.00140164 0.00850915 -0.00405997 0.00034811 0.03845202 -0.00157751 0.00032981 -0.00292933 +H 6.56625901 7.72715519 7.25338754 0.03346699 -0.02953802 0.00194138 0.07549753 -0.24356723 0.10372080 -0.01312036 -0.03567370 0.02113827 +O 7.41979354 6.65318913 4.51149537 -0.00257305 -0.00211951 -0.00391024 -0.01651987 -0.01837867 -0.02291397 -0.00170823 -0.00220245 -0.00031139 +C 8.76849955 7.63015232 6.17666965 -0.00403570 0.00102252 -0.00293669 -0.03149902 0.00252522 0.00268275 -0.00396044 0.00234190 0.00516497 +H 9.20447514 8.32344872 5.45927289 -0.00466320 0.02116405 0.01072573 -0.00635406 0.02235834 0.03416003 -0.00090827 -0.01689891 -0.00272509 +H 8.51174189 8.21992171 7.02741203 0.03657135 0.00875571 0.02281434 0.25372630 -0.04375434 0.10054971 0.02392090 -0.02742857 -0.00722731 +H 9.40992597 6.75595095 6.42429187 -0.00689912 -0.02331116 0.00446960 -0.05508274 0.05031300 -0.04080618 0.00635391 0.01415892 -0.01529040 +20 +Lattice="50.0 0.0 0.0 0.0 50.0 0.0 0.0 0.0 50.0" Properties=species:S:1:pos:R:3:velocities:R:3:displacements:R:3:update_velocities:R:3 timestep=7.0 pbc="T T T" +O 0.97571373 5.66863250 5.77256680 -0.00053690 0.00040670 0.00245220 -0.00024197 0.00247268 0.01809088 -0.00096398 0.00008230 0.00253199 +C 2.30462631 6.07998262 5.83396903 -0.00429802 -0.00277173 0.00024937 -0.04538730 0.00584941 -0.01832738 -0.00307065 0.00352988 -0.00431319 +H 0.75978252 4.83358620 6.14545562 -0.00916782 -0.00700606 -0.01278856 0.01082837 -0.04110591 -0.08971298 0.01330449 -0.00391506 -0.01282754 +C 2.55756399 7.42357567 5.45306124 0.00632804 0.00226026 -0.00233835 0.04229531 -0.01897328 0.01383560 -0.00116607 -0.00732473 0.00572639 +H 3.23069587 4.12761845 6.27002942 -0.01760651 0.02216281 -0.02336837 -0.17754084 0.04499519 -0.05435056 -0.01842395 -0.01003203 0.00992525 +C 3.93085894 7.85733767 5.51820350 -0.00794516 -0.00645438 0.00292125 -0.03649071 -0.01798823 -0.00160336 -0.00046903 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