polymlp-00076 (Ti-2024-06-11-hybrid)

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-187431-[CaHg2]	-5.32502	-5.3262
icsd-56897-[SmNiSb]	-5.32501	-5.3262
icsd-652876-[hcp-Mg]	-5.31128	-5.31197
icsd-653381-[U]	-5.3112	-5.31191
icsd-31692-[Pu(mP16)]	-5.3112	-5.31188
icsd-652633-[Sm]	-5.28361	-5.28796
icsd-30606-[Se(beta)]	-5.27887	-5.28045
icsd-52916-[La]	-5.26861	-5.26834
icsd-161381-[K(HP)]	-5.2686	-5.26837
icsd-2091-[Se3S5]	-5.26634	-5.27048
icsd-52914-[ccp-Cu]	-5.25586	-5.25579
icsd-104296-[Hg(LT)]	-5.25586	-5.25599
icsd-168172-[I(Immm)]	-5.25586	-5.25591
icsd-639810-[In]	-5.25583	-5.25589
icsd-189786-[Si(oS16)]	-5.25583	-5.25587
icsd-52501-[Te(mP4)]	-5.2558	-5.25586
icsd-248500-[O2(mS4)]	-5.25574	-5.25585
icsd-108682-[Pr(hP6)]	-5.25569	-5.25576
icsd-109012-[Li(cI16)]	-5.25447	-5.25739
icsd-182760-[C(C2/m)]	-5.25013	-5.25191
icsd-57192-[Cs(tP8)]	-5.24846	-5.25006
icsd-157920-[IrV]	-5.24233	-5.24125
icsd-189460-[MnP]	-5.24152	-5.2442
icsd-648333-[Pa]	-5.22435	-5.22439
icsd-246446-[Bi(III)]	-5.22435	-5.2244
icsd-43216-[Sn(tI2)]	-5.22435	-5.22438
icsd-52412-[Sc]	-5.22435	-5.2244
icsd-105489-[FeB]	-5.22432	-5.22439
icsd-15535-[O2(hR2)]	-5.21451	-5.2176
icsd-97742-[Sb2Te3]	-5.21109	-5.21078
icsd-31829-[Graphite(3R)]	-5.21097	-5.21088
icsd-76156-[bcc-W]	-5.21097	-5.21092
icsd-248474-[Pu(oF8)]	-5.21095	-5.20985
icsd-644520-[N2(epsilon)]	-5.21095	-5.21081
icsd-656457-[Po(hR1)]	-5.21095	-5.21087
icsd-194468-[I2]	-5.21079	-5.21073
icsd-27249-[CO]	-5.20827	-5.20928
icsd-26482-[N2(cP8)]	-5.20822	-5.20935
icsd-653797-[Pu(mS34)]	-5.1994	-5.2076
icsd-280872-[Ta(tP30)]	-5.19291	-5.19594
icsd-642937-[Mn(cP20)]	-5.192	-5.20053
icsd-76041-[U(beta)]	-5.18337	-5.19274
icsd-609832-[P(black)]	-5.17645	-5.17535
icsd-76166-[U(beta)-CrFe]	-5.14832	-5.1476
icsd-167204-[Ge(hP8)]	-5.13392	-5.14505
icsd-108326-[Cr3Si]	-5.13248	-5.13049
icsd-43058-[Mn(alpha)-Mn(cI58)]	-5.12769	-5.12669
icsd-236858-[O8]	-5.09511	-5.10705
icsd-43251-[S8(Fddd)]	-5.08537	-5.08681
icsd-165725-[Co(tP28)]	-5.05316	-5.06333
icsd-165132-[B28]	-5.00161	-5.00268
icsd-189436-[B(tP50)]	-4.9956	-4.99658
icsd-109028-[Bi(I4/mcm)]	-4.98951	-4.98892
icsd-42679-[Sb(mP4)]	-4.98658	-4.98977
icsd-43539-[Ga(Cmcm)]	-4.98469	-4.98529
icsd-37090-[S6]	-4.98466	-4.98372
icsd-162242-[Ca(III)]	-4.97797	-4.97883
icsd-109035-[Ca.15Sn.85]	-4.97797	-4.97886
icsd-109018-[Cs(HP)]	-4.95312	-4.95447
icsd-653719-[Bi]	-4.93557	-4.93854
icsd-162256-[Ga]	-4.92203	-4.92214
icsd-56503-[GaSb]	-4.92009	-4.92065
icsd-236662-[Sn]	-4.92009	-4.92064
icsd-188336-[(Ca8)xCa2]	-4.80878	-4.81052
icsd-26463-[S12]	-4.56051	-4.56376
icsd-245956-[Ge]	-4.53546	-4.53166
icsd-616526-[As]	-4.52296	-4.5229
icsd-181082-[C(P1)]	-4.52295	-4.52189
icsd-43211-[Po(alpha)]	-4.52295	-4.5219
icsd-109027-[Sr(HP)]	-4.52293	-4.5219
icsd-653045-[Se(gamma)]	-4.52293	-4.52286
icsd-182732-[BN(P1)]	-4.5229	-4.52258
icsd-28540-[H2]	-4.52286	-4.52288
icsd-30101-[Wurtzite-ZnS(2H)]	-4.52283	-4.52268
icsd-173517-[Ge(HP)]	-4.51166	-4.51857
icsd-62747-[B(hR12)]	-4.47961	-4.47989
icsd-182587-[Nickeline-NiAs]	-4.44504	-4.44472
icsd-193439-[Graphite(2H)]	-4.4269	-4.42768
icsd-31170-[C(P63mc)]	-4.42672	-4.42765
icsd-88820-[Si(HP)]	-4.08224	-4.07794
icsd-24892-[N2]	-4.00324	-4.00325
icsd-245950-[Ge(cF136)]	-3.55829	-3.55918
icsd-88815-[Graphite(oS16)]	-3.33802	-3.34846
icsd-181908-[Si(I4/mmm)]	-3.06599	-3.06562
icsd-41979-[Diamond-C(cF8)]	-3.04896	-3.0464
icsd-185973-[C3N2]	-3.04092	-3.03556

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.9293	3.3995	3.3995	2.936	90.0	90.0	90.0

Lattice constants [Sn] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.0505	4.9265	4.9265	2.8038	90.0	90.0	90.0

Lattice constants [Sm] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
154.2442	2.9181	2.9181	20.9166	90.0	90.0	120.0

Lattice constants [La] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.7164	2.9158	2.9158	9.3331	90.0	90.0	120.0

Lattice constants [sc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
17.9342	2.6175	2.6175	2.6175	90.0	90.0	90.0

Lattice constants [fcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
68.4069	4.0898	4.0898	4.0898	90.0	90.0	90.0

Lattice constants [bcc] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
33.9034	3.2365	3.2365	3.2365	90.0	90.0	90.0

Lattice constants [hcp] (MLP)

volume (ang.^3)	a (ang.)	b (ang.)	c (ang.)	alpha	beta	gamma
34.2182	2.9245	2.9245	4.6199	90.0	90.0	120.0

Elastic constants

Elastic constants [Sn(tI2)]

1	2	3	4	5	6
112.2	121.9	84.0	0.0	0.0	0.0
121.9	112.2	84.0	0.0	0.0	0.0
84.0	84.0	150.7	0.0	0.0	0.0
0.0	0.0	0.0	42.4	0.0	0.0
0.0	0.0	0.0	0.0	42.4	0.0
0.0	0.0	0.0	0.0	0.0	40.9

Elastic constants [Sn]

1	2	3	4	5	6
128.7	74.2	68.0	0.0	0.0	0.0
74.2	128.7	68.0	0.0	0.0	0.0
68.0	68.0	220.1	0.0	0.0	0.0
0.0	0.0	0.0	3.9	0.0	0.0
0.0	0.0	0.0	0.0	3.9	0.0
0.0	0.0	0.0	0.0	0.0	0.0

Elastic constants [Sm]

1	2	3	4	5	6
172.9	81.0	78.9	6.8	0.0	0.0
81.0	172.9	78.9	0.0	0.0	0.0
78.9	78.9	182.8	0.0	0.0	0.0
6.8	0.0	0.0	31.5	0.0	0.0
0.0	0.0	0.0	0.0	31.6	6.9
0.0	0.0	0.0	0.0	6.9	45.2

Elastic constants [La]

1	2	3	4	5	6
166.4	81.9	80.3	0.0	0.0	0.0
81.9	166.4	80.3	0.0	0.0	0.0
80.3	80.3	162.8	0.0	0.0	0.0
0.0	0.0	0.0	24.4	0.0	0.0
0.0	0.0	0.0	0.0	24.5	0.0
0.0	0.0	0.0	0.0	0.0	41.6

Elastic constants [sc]

1	2	3	4	5	6
94.0	79.6	79.6	0.0	0.0	0.0
79.6	94.0	79.6	0.0	0.0	0.0
79.6	79.6	94.0	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	0.0

Elastic constants [fcc]

1	2	3	4	5	6
145.7	105.7	105.7	0.0	0.0	0.0
105.7	145.7	105.7	0.0	0.0	0.0
105.7	105.7	145.7	0.0	0.0	0.0
0.0	0.0	0.0	57.7	0.0	0.0
0.0	0.0	0.0	0.0	57.7	0.0
0.0	0.0	0.0	0.0	0.0	57.7

Elastic constants [bcc]

1	2	3	4	5	6
92.0	125.4	125.4	0.0	0.0	0.0
125.4	92.0	125.4	0.0	0.0	0.0
125.4	125.4	92.0	0.0	0.0	0.0
0.0	0.0	0.0	32.2	0.0	0.0
0.0	0.0	0.0	0.0	32.2	0.0
0.0	0.0	0.0	0.0	0.0	32.2

Elastic constants [hcp]

1	2	3	4	5	6
183.1	78.5	82.4	0.0	0.0	0.0
78.5	183.1	82.4	0.0	0.0	0.0
82.4	82.4	205.4	0.0	0.0	0.0
0.0	0.0	0.0	44.0	0.0	0.0
0.0	0.0	0.0	0.0	44.0	0.0
0.0	0.0	0.0	0.0	0.0	51.5