polymlp-00284 (Ru-2024-07-19)

Energy distribution

Prototype structure energy

Equation of state

Equation of state for each structure

Phonon density of states

Prototype structure energy

Prototype structure energy

Prototype	MLP (eV/atom)	DFT (eV/atom)
icsd-652876-[hcp-Mg]	-6.78286	-6.78316
icsd-189460-[MnP]	-6.78286	-6.78319
icsd-653381-[U]	-6.78286	-6.78317
icsd-31692-[Pu(mP16)]	-6.78285	-6.78338
icsd-105489-[FeB]	-6.78275	-6.78092
icsd-652633-[Sm]	-6.74382	-6.74367
icsd-161381-[K(HP)]	-6.70058	-6.70042
icsd-52916-[La]	-6.70058	-6.70041
icsd-168172-[I(Immm)]	-6.668	-6.66959
icsd-97742-[Sb2Te3]	-6.668	-6.66816
icsd-52914-[ccp-Cu]	-6.668	-6.66864
icsd-639810-[In]	-6.66799	-6.66959
icsd-42679-[Sb(mP4)]	-6.66799	-6.66862
icsd-57192-[Cs(tP8)]	-6.66799	-6.66894
icsd-236858-[O8]	-6.66798	-6.66883
icsd-157920-[IrV]	-6.66798	-6.66905
icsd-52501-[Te(mP4)]	-6.66798	-6.66916
icsd-189786-[Si(oS16)]	-6.66798	-6.66873
icsd-248500-[O2(mS4)]	-6.66797	-6.66869
icsd-104296-[Hg(LT)]	-6.6679	-6.66605
icsd-108682-[Pr(hP6)]	-6.66786	-6.66601
icsd-109012-[Li(cI16)]	-6.6355	-6.63406
icsd-194468-[I2]	-6.60537	-6.60542
icsd-642937-[Mn(cP20)]	-6.57467	-6.5738
icsd-43058-[Mn(alpha)-Mn(cI58)]	-6.56002	-6.56039
icsd-187431-[CaHg2]	-6.5306	-6.5289
icsd-56897-[SmNiSb]	-6.5306	-6.52888
icsd-245956-[Ge]	-6.49278	-6.48569
icsd-76041-[U(beta)]	-6.49206	-6.495
icsd-76166-[U(beta)-CrFe]	-6.47547	-6.47549
icsd-280872-[Ta(tP30)]	-6.47544	-6.47549
icsd-653797-[Pu(mS34)]	-6.47513	-6.47296
icsd-248474-[Pu(oF8)]	-6.47177	-6.47208
icsd-43539-[Ga(Cmcm)]	-6.46848	-6.46831
icsd-189436-[B(tP50)]	-6.44216	-6.44302
icsd-27249-[CO]	-6.43128	-6.43184
icsd-26482-[N2(cP8)]	-6.43128	-6.43184
icsd-165725-[Co(tP28)]	-6.41637	-6.41788
icsd-108326-[Cr3Si]	-6.39286	-6.39408
icsd-609832-[P(black)]	-6.37861	-6.37789
icsd-182732-[BN(P1)]	-6.37861	-6.37788
icsd-28540-[H2]	-6.3786	-6.37963
icsd-30606-[Se(beta)]	-6.36726	-6.37201
icsd-37090-[S6]	-6.36338	-6.36363
icsd-15535-[O2(hR2)]	-6.33216	-6.333
icsd-43251-[S8(Fddd)]	-6.33044	-6.33047
icsd-24892-[N2]	-6.32687	-6.3262
icsd-2091-[Se3S5]	-6.27193	-6.27943
icsd-653719-[Bi]	-6.26263	-6.27947
icsd-246446-[Bi(III)]	-6.23205	-6.23132
icsd-648333-[Pa]	-6.23202	-6.23132
icsd-43216-[Sn(tI2)]	-6.23202	-6.23133
icsd-162256-[Ga]	-6.232	-6.23087
icsd-52412-[Sc]	-6.23196	-6.23082
icsd-182760-[C(C2/m)]	-6.20323	-6.20456
icsd-26463-[S12]	-6.18039	-6.18433
icsd-76156-[bcc-W]	-6.15494	-6.1557
icsd-656457-[Po(hR1)]	-6.15494	-6.15599
icsd-165132-[B28]	-6.15377	-6.15618
icsd-109018-[Cs(HP)]	-6.12911	-6.12561
icsd-109035-[Ca.15Sn.85]	-5.94774	-5.9468
icsd-173517-[Ge(HP)]	-5.94559	-5.94852
icsd-236662-[Sn]	-5.88297	-5.88383
icsd-56503-[GaSb]	-5.88297	-5.88382
icsd-644520-[N2(epsilon)]	-5.86157	-5.86271
icsd-62747-[B(hR12)]	-5.85797	-5.85822
icsd-188336-[(Ca8)xCa2]	-5.8526	-5.85353
icsd-182587-[Nickeline-NiAs]	-5.84091	-5.84084
icsd-88820-[Si(HP)]	-5.73201	-5.73254
icsd-31170-[C(P63mc)]	-5.71531	-5.71551
icsd-88815-[Graphite(oS16)]	-5.67172	-5.67517
icsd-43211-[Po(alpha)]	-5.66803	-5.6672
icsd-181082-[C(P1)]	-5.66803	-5.6672
icsd-109027-[Sr(HP)]	-5.66803	-5.66721
icsd-162242-[Ca(III)]	-5.66802	-5.66612
icsd-653045-[Se(gamma)]	-5.66801	-5.66763
icsd-616526-[As]	-5.66801	-5.66762
icsd-31829-[Graphite(3R)]	-5.64711	-5.64714
icsd-41979-[Diamond-C(cF8)]	-5.64701	-5.6471
icsd-245950-[Ge(cF136)]	-5.63831	-5.63806
icsd-167204-[Ge(hP8)]	-5.63451	-5.63418
icsd-109028-[Bi(I4/mcm)]	-5.63026	-5.63157
icsd-30101-[Wurtzite-ZnS(2H)]	-5.62525	-5.62565
icsd-181908-[Si(I4/mmm)]	-5.52883	-5.52964
icsd-193439-[Graphite(2H)]	-5.47565	-5.47614
icsd-185973-[C3N2]	-5.4284	-5.42758

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.2335	3.2168	3.2168	2.7284	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
61.1757	4.6989	4.6989	2.7707	90.0	90.0	90.0

Lattice constants [Bi] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
58.2318	4.4864	4.8309	2.6868	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
122.9372	2.7097	2.7097	19.3334	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
54.7065	2.6989	2.6989	8.6721	90.0	90.0	120.0

Lattice constants [diamond] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
158.5526	5.4124	5.4124	5.4124	90.0	90.0	90.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
15.6192	2.4997	2.4997	2.4997	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
54.7779	3.7978	3.7978	3.7978	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
28.1728	3.0428	3.0428	3.0428	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
27.2536	2.7129	2.7129	4.2758	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
0.0	614.1	179.3	0.0	0.0	0.0
614.1	0.0	179.3	0.0	0.0	0.0
179.3	179.3	480.1	0.0	0.0	0.0
0.0	0.0	0.0	106.5	0.0	0.0
0.0	0.0	0.0	0.0	106.5	0.0
0.0	0.0	0.0	0.0	0.0	154.5

Elastic constants [Sn]

1	2	3	4	5	6
375.1	219.8	185.1	0.0	0.0	0.0
219.8	375.1	185.1	0.0	0.0	0.0
185.1	185.1	274.5	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Bi]

1	2	3	4	5	6
447.8	124.6	147.6	0.0	0.0	0.0
124.6	529.8	154.7	0.0	0.0	0.0
147.6	154.7	596.4	0.0	0.0	0.0
0.0	0.0	0.0	142.2	0.0	0.0
0.0	0.0	0.0	0.0	128.0	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
630.5	148.9	139.2	10.5	0.0	0.0
148.9	630.5	139.2	0.0	0.0	0.0
139.2	139.2	649.3	0.2	0.0	0.0
10.5	0.0	0.2	174.8	0.0	0.0
0.0	0.0	0.0	0.0	174.9	10.3
0.0	0.0	0.0	0.0	10.3	239.5

Elastic constants [La]

1	2	3	4	5	6
617.6	168.4	137.5	0.0	0.0	0.0
168.4	617.6	137.5	0.0	0.0	0.0
137.5	137.5	559.1	0.0	0.0	0.0
0.0	0.0	0.0	146.2	0.0	0.0
0.0	0.0	0.0	0.0	146.4	0.0
0.0	0.0	0.0	0.0	0.0	225.5

Elastic constants [diamond]

1	2	3	4	5	6
165.2	140.2	140.2	0.0	0.0	0.0
140.2	165.2	140.2	0.0	0.0	0.0
140.2	140.2	165.2	0.0	0.0	0.0
0.0	0.0	0.0	44.9	0.0	0.0
0.0	0.0	0.0	0.0	44.9	0.0
0.0	0.0	0.0	0.0	0.0	44.9

Elastic constants [sc]

1	2	3	4	5	6
294.0	193.2	193.2	0.0	0.0	0.0
193.2	294.0	193.2	0.0	0.0	0.0
193.2	193.2	294.0	0.0	0.0	0.0
0.0	0.0	0.0	22.7	0.0	0.0
0.0	0.0	0.0	0.0	22.7	0.0
0.0	0.0	0.0	0.0	0.0	22.7

Elastic constants [fcc]

1	2	3	4	5	6
454.2	237.8	237.8	0.0	0.0	0.0
237.8	454.2	237.8	0.0	0.0	0.0
237.8	237.8	454.2	0.0	0.0	0.0
0.0	0.0	0.0	238.6	0.0	0.0
0.0	0.0	0.0	0.0	238.6	0.0
0.0	0.0	0.0	0.0	0.0	238.6

Elastic constants [bcc]

1	2	3	4	5	6
116.2	418.4	418.4	0.0	0.0	0.0
418.4	116.2	418.4	0.0	0.0	0.0
418.4	418.4	116.2	0.0	0.0	0.0
0.0	0.0	0.0	164.5	0.0	0.0
0.0	0.0	0.0	0.0	164.5	0.0
0.0	0.0	0.0	0.0	0.0	164.5

Elastic constants [hcp]

1	2	3	4	5	6
645.3	185.9	184.4	0.0	0.0	0.0
185.9	645.3	184.4	0.0	0.0	0.0
184.4	184.4	635.9	0.0	0.0	0.0
0.0	0.0	0.0	150.3	0.0	0.0
0.0	0.0	0.0	0.0	150.3	0.0
0.0	0.0	0.0	0.0	0.0	228.8